HIT ID: HIT212659320
Cas No: 92000-76-5
分子式: C53H67N9O17
分子量: 1102.165
常用名: HA Peptide
氢键受体数 (HBA): 18
氢键供体数 (HBD): 13
LogP: -3.243745
IUPAC: (3S)-3-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-carboxypropanamido]-3-methylbutanoyl]pyrrolidin-2-yl]formamido}-3-{[(1S)-1-{[(1S)-1-carboxyethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}propanoic acid
IUPAC: (3S)-3-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-carboxypropanamido]-3-methylbutanoyl]pyrrolidin-2-yl]formamido}-3-{[(1S)-1-{[(1S)-1-carboxyethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}propanoic acid
SMILES: CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(O)=O
SMILES: CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(O)=O
InChI key: HVLSXIKZNLPZJJ-TXZCQADKSA-N
