129280705
  -OEChem-08092309332D

110111  0     1  0  0  0  0  0999 V2000
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    6.3301   -7.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -3.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320  -12.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    4.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 55110  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129280705

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1240

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
29

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vAAAAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgAQCAAADSjhmAYzwIPABgCIAiVSUACCAAAhAgAIiIGIbMiLdj7A0bGXcAhm9iPa2YeY0SMOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methyl-butanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-5-ureido-pentanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[3-[2-[2-[2-[2-[[3-(2,5-dioxo-1-pyrrolyl)-1-oxopropyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-N-[4-(hydroxymethyl)phenyl]pentanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-5-(carbamoylamino)-2-[[(2<I>S</I>)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-<I>N</I>-[4-(hydroxymethyl)phenyl]pentanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]pentanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-5-(aminocarbonylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[3-[2,5-bis(oxidanylidene)pyrrol-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methyl-butanoyl]amino]-N-[4-(hydroxymethyl)phenyl]pentanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-(3-maleimidopropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methyl-butanoyl]amino]-N-(4-methylolphenyl)-5-ureido-valeramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H55N7O12/c1-25(2)33(35(50)41-28(4-3-13-39-36(37)51)34(49)40-27-7-5-26(24-44)6-8-27)42-30(46)12-16-52-18-20-54-22-23-55-21-19-53-17-14-38-29(45)11-15-43-31(47)9-10-32(43)48/h5-10,25,28,33,44H,3-4,11-24H2,1-2H3,(H,38,45)(H,40,49)(H,41,50)(H,42,46)(H3,37,39,51)/t28-,33-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PEGLOOGTSQEDBL-UVMMSNCQSA-N

> <PUBCHEM_XLOGP3_AA>
-2.4

> <PUBCHEM_EXACT_MASS>
777.39087022

> <PUBCHEM_MOLECULAR_FORMULA>
C36H55N7O12

> <PUBCHEM_MOLECULAR_WEIGHT>
777.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)NC(CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)NC(=O)CCOCCOCCOCCOCCNC(=O)CCN2C(=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)CCOCCOCCOCCOCCNC(=O)CCN2C(=O)C=CC2=O

> <PUBCHEM_CACTVS_TPSA>
266

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
777.39087022

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
55

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  13  6
20  14  5
33  35  8
33  36  8
35  38  8
36  39  8
38  40  8
39  40  8

$$$$
