57544445
  -OEChem-08092309332D

 81 82  0     1  0  0  0  0  0999 V2000
    5.4641    0.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7817    5.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0216    8.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -7.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    6.4782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.4641   -1.5218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301   -0.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5738    6.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7648    7.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429    6.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7429    7.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -5.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -7.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.7882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6592    1.7882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.3318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    2.8956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    3.5858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -0.0588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3176    4.3705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.1295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    4.3956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    5.0858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    6.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    5.8705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.5858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.1044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.7118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8595    6.7498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9951    8.2470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.2118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.2118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -5.8318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2087   -6.9142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.2882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.2882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -8.1418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 25  2  0  0  0  0
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  7 81  1  0  0  0  0
 14  8  1  1  0  0  0
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 16  9  1  6  0  0  0
  9 17  1  0  0  0  0
  9 48  1  0  0  0  0
 10 28  1  0  0  0  0
 10 31  1  0  0  0  0
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 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
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 21 56  1  0  0  0  0
 22 25  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 26  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
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 31 33  1  0  0  0  0
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 33 34  2  0  0  0  0
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 34 72  1  0  0  0  0
 35 39  1  0  0  0  0
 35 73  1  0  0  0  0
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 36 74  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
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 41 77  1  0  0  0  0
 41 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57544445

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
944

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgAQCAAADSjhmAYzwIPAAgCIAiVSUACCAAAhAgAIiIGIbMiIdjLAkbGUcAhk1iPI2YeY2SMOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(2,5-dioxopyrrol-1-yl)-N-[(1S)-1-[[(1S)-1-[[4-(hydroxymethyl)phenyl]carbamoyl]-4-ureido-butyl]carbamoyl]-2-methyl-propyl]hexanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxo-1-pyrrolyl)hexanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2<I>S</I>)-1-[[(2<I>S</I>)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

> <PUBCHEM_IUPAC_NAME>
N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2S)-1-[[(2S)-5-(aminocarbonylamino)-1-[[4-(hydroxymethyl)phenyl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-6-[2,5-bis(oxidanylidene)pyrrol-1-yl]hexanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-maleimido-N-[(1S)-2-methyl-1-[[(1S)-1-[(4-methylolphenyl)carbamoyl]-4-ureido-butyl]carbamoyl]propyl]hexanamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H40N6O7/c1-18(2)25(33-22(36)8-4-3-5-16-34-23(37)13-14-24(34)38)27(40)32-21(7-6-15-30-28(29)41)26(39)31-20-11-9-19(17-35)10-12-20/h9-14,18,21,25,35H,3-8,15-17H2,1-2H3,(H,31,39)(H,32,40)(H,33,36)(H3,29,30,41)/t21-,25-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AMKBTTRWLGVRER-OFVILXPXSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
572.29584764

> <PUBCHEM_MOLECULAR_FORMULA>
C28H40N6O7

> <PUBCHEM_MOLECULAR_WEIGHT>
572.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)NC(CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)NC(=O)CCCCCN2C(=O)C=CC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)NC(=O)CCCCCN2C(=O)C=CC2=O

> <PUBCHEM_CACTVS_TPSA>
200

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
572.29584764

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
36

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
30  35  8
30  36  8
35  39  8
36  40  8
38  39  8
38  40  8
14  8  5
16  9  6

$$$$
