rac-(2S,3S,4R,5S)-3(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-4-cyano-5-(2,2-dimethyl-propyl)-pyrrolidine-2-carboxylic acid ((S)-3,4-dihydroxy-butyl)-amide (HCID 67296978)

基本情報

標準SMILES: CC(C)(C)CC1NC(C(=O)NCC[C@H](O)CO)C(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F
InChIKey: MSOWFEGZEMCNQZ-CHVQOMQZSA-N
分子式: C27H31Cl2F2N3O3
平均分子量: 554.5 g/mol
単同位体質量: 553.1710536

名称と識別子

優先名称: rac-(2S,3S,4R,5S)-3(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-4-cyano-5-(2,2-dimethyl-propyl)-pyrrolidine-2-carboxylic acid ((S)-3,4-dihydroxy-butyl)-amide
IUPAC: 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

名称と別名

SCHEMBL2151915MSOWFEGZEMCNQZ-CHVQOMQZSA-Nrac-(2R,3S,4R,5S)-3-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-4-cyano-5-(2,2-dimethyl-propyl)-pyrrolidine-2-carboxylic acid ((S)-3,4-dihydroxy-butyl)-amiderac-(2S,3S,4R,5S)-3(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-4-cyano-5-(2,2-dimethyl-propyl)-pyrrolidine-2-carboxylic acid ((S)-3,4-dihydroxy-butyl)-amiderac-(2S,3S,4R,5S)-3-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-4-cyano-5-(2,2-dimethyl-propyl)-pyrrolidine-2-carboxylic acid ((S)-3,4-dihydroxy-butyl)-amide

データベース識別子

PubChem CID: 67296978

物性

構造計算による物性

XLogP: 4.6
極性表面積: 105 Å²
水素結合供与体数: 4
水素結合受容体数: 7
回転可能結合数: 9
重原子数: 37
形式電荷: 0
複雑度: 837

化合物ノート

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