HS024
HIT212659362
sdf文件结构编辑类似物检索
HIT ID: HIT212659362
Cas No: 212370-59-7
分子式: C58H79N19O10S2
分子量: 1266.51
常用名: HS024
氢键受体数 (HBA): 17
氢键供体数 (HBD): 18
LogP: -3.7417176
IUPAC: (4R,10S,13S,16R,19S,22S,25S,28R)-25-butyl-13,22-bis(3-carbamimidamidopropyl)-28-acetamido-19-[(1H-imidazol-4-yl)methyl]-10-[(1H-indol-3-yl)methyl]-16-[(naphthalen-2-yl)methyl]-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octaazacyclononacosane-4-carboxamide
IUPAC: (4R,10S,13S,16R,19S,22S,25S,28R)-25-butyl-13,22-bis(3-carbamimidamidopropyl)-28-acetamido-19-[(1H-imidazol-4-yl)methyl]-10-[(1H-indol-3-yl)methyl]-16-[(naphthalen-2-yl)methyl]-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octaazacyclononacosane-4-carboxamide
SMILES: CCCC[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O)NC(C)=O
SMILES: CCCC[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O)NC(C)=O
InChI key: PUOCNCOPVAOMDE-LQXMKOPKSA-N
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