Faldaprevir
HIT212709565
sdf文件结构编辑类似物检索
HIT ID: HIT212709565
Cas No: 801283-95-4
分子式: C40H49BrN6O9S
分子量: 869.83
常用名: Faldaprevir
氢键受体数 (HBA): 10
氢键供体数 (HBD): 4
LogP: 6.5081444
IUPAC: (1R,2S)-1-[(2S,4R)-4-({8-bromo-7-methoxy-2-[2-(2-methylpropanamido)-1,3-thiazol-4-yl]quinolin-4-yl}oxy)-1-[(2S)-2-{[(cyclopentyloxy)carbonyl]amino}-3,3-dimethylbutanoyl]pyrrolidine-2-amido]-2-ethenylcyclopropane-1-carboxylic acid
IUPAC: (1R,2S)-1-[(2S,4R)-4-({8-bromo-7-methoxy-2-[2-(2-methylpropanamido)-1,3-thiazol-4-yl]quinolin-4-yl}oxy)-1-[(2S)-2-{[(cyclopentyloxy)carbonyl]amino}-3,3-dimethylbutanoyl]pyrrolidine-2-amido]-2-ethenylcyclopropane-1-carboxylic acid
SMILES: COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(O)=O)cc(nc2c1Br)-c1csc(NC(=O)C(C)C)n1
SMILES: COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(O)=O)cc(nc2c1Br)-c1csc(NC(=O)C(C)C)n1
InChI key: LLGDPTDZOVKFDU-XUHJSTDZSA-N
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