138320017
  -OEChem-08092309032D

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M  CHG  2  13   1  15  -1
M  END
> <PUBCHEM_COMPOUND_CID>
138320017

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1270

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/+AAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAYAAAADTzhmAYywIPABACKAiVSUACCAAAgAgAIiIGIZIgKYDaAkbGVIABmtgCYyAecmMKOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-N-[(1S,2R)-4-[(2S)-2-[(1R,2R)-3-[[(1S)-1-[(4-aminophenyl)methyl]-2-azido-ethyl]amino]-1-methoxy-2-methyl-3-oxo-propyl]pyrrolidin-1-yl]-2-methoxy-1-[(1S)-1-methylpropyl]-4-oxo-butyl]-2-[[(2S)-2-(dimethylamino)-3-methyl-butanoyl]amino]-N,3-dimethyl-butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(4-aminophenyl)-3-azidopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-pyrrolidinyl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methyl-1-oxobutyl]amino]-N,3-dimethylbutanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-<I>N</I>-[(3<I>R</I>,4<I>S</I>,5<I>S</I>)-1-[(2<I>S</I>)-2-[(1<I>R</I>,2<I>R</I>)-3-[[(2<I>S</I>)-1-(4-aminophenyl)-3-azidopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2<I>S</I>)-2-(dimethylamino)-3-methylbutanoyl]amino]-<I>N</I>,3-dimethylbutanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(4-aminophenyl)-3-azidopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-(4-aminophenyl)-3-azido-propan-2-yl]amino]-1-methoxy-2-methyl-3-oxidanylidene-propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxidanylidene-heptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methyl-butanoyl]amino]-N,3-dimethyl-butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-N-[(1S,2R)-4-[(2S)-2-[(1R,2R)-3-[[(1S)-1-(4-aminobenzyl)-2-azido-ethyl]amino]-3-keto-1-methoxy-2-methyl-propyl]pyrrolidino]-4-keto-2-methoxy-1-[(1S)-1-methylpropyl]butyl]-2-[[(2S)-2-(dimethylamino)-3-methyl-butanoyl]amino]-N,3-dimethyl-butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C40H69N9O6/c1-13-26(6)36(48(10)40(53)34(24(2)3)45-39(52)35(25(4)5)47(8)9)32(54-11)22-33(50)49-20-14-15-31(49)37(55-12)27(7)38(51)44-30(23-43-46-42)21-28-16-18-29(41)19-17-28/h16-19,24-27,30-32,34-37H,13-15,20-23,41H2,1-12H3,(H,44,51)(H,45,52)/t26-,27+,30-,31-,32+,34-,35-,36-,37+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QIHHTRNUHMRKQK-MNFMTBGBSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
771.53708095

> <PUBCHEM_MOLECULAR_FORMULA>
C40H69N9O6

> <PUBCHEM_MOLECULAR_WEIGHT>
772.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=C(C=C2)N)CN=[N+]=[N-])OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=C(C=C2)N)CN=[N+]=[N-])OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C

> <PUBCHEM_CACTVS_TPSA>
161

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
771.53708095

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
55

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
18  1  6
32  10  5
43  11  6
16  56  5
24  2  6
21  27  6
26  30  5
46  49  8
46  50  8
49  53  8
50  54  8
53  55  8
54  55  8
22  8  6
37  9  6

$$$$
