HIT ID: HIT212709498
Cas No:
分子式: C51H85N11O12S
分子量: 1076.37
常用名: alpha-1 antitrypsin fragment 235-243 [Homo sapiens]/[Papio hamadryas]/[Cercopithecus aethiops]
常用名: alpha-1 antitrypsin fragment 235-243 [Homo sapiens]/[Papio hamadryas]/[Cercopithecus aethiops]
氢键受体数 (HBA): 14
氢键供体数 (HBD): 14
LogP: -2.3801706
IUPAC: (2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-(1H-indol-3-yl)propanamido]-3-methylbutanamido]-4-methylpentanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]hexanoic acid
IUPAC: (2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-(1H-indol-3-yl)propanamido]-3-methylbutanamido]-4-methylpentanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]hexanoic acid
SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(C)C)C(C)C)C(=O)N[C@@H](CCCCN)C(O)=O
SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(C)C)C(C)C)C(=O)N[C@@H](CCCCN)C(O)=O
InChI key: UOZXYCMZYKYTKJ-IIMOKITMSA-N
