HIT ID: HIT212710834
Cas No: 129176-97-2
分子式: C86H104Cl2N18O13
分子量: 1668.79
常用名: Spantide II
氢键受体数 (HBA): 16
氢键供体数 (HBD): 14
LogP: 3.8045232
IUPAC: (2S)-2-[(2R)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2R)-2-amino-6-[(pyridin-3-yl)formamido]hexanoyl]pyrrolidin-2-yl]formamido}-3-(pyridin-3-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-(3,4-dichlorophenyl)propanamido]-N-[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-carbamoylpentyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]butanediamide
IUPAC: (2S)-2-[(2R)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2R)-2-amino-6-[(pyridin-3-yl)formamido]hexanoyl]pyrrolidin-2-yl]formamido}-3-(pyridin-3-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-(3,4-dichlorophenyl)propanamido]-N-[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-carbamoylpentyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]butanediamide
SMILES: CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CCCCNC(=O)c1cccnc1)C(N)=O
SMILES: CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CCCCNC(=O)c1cccnc1)C(N)=O
InChI key: VJPWTVLSHIDVRH-XCHUDMFJSA-N
