HIT ID: HIT218698395

Cas No: 86408-36-8

分子式: C43H74N14O11

分子量: 963.152

常用名: (2S,3R)-2-amino-N-[(1S)-3-amino-1-{[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]-3-hydroxybutanamide, Polymyxin B nonapeptide, 多粘菌素B九肽

氢键受体数 (HBA):

氢键供体数 (HBD):

LogP:

IUPAC: (2S,3R)-2-amino-N-[(1S)-3-amino-1-{[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]-3-hydroxybutanamide

SMILES: CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@H](CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@@H](N)[C@@H](C)O

InChI key: PYHYGIPVYYRJHU-QWDNBKTCSA-N