Chem
J-GLOBAL ID：201107068022219091
Nikkaji number：J2.923.354C
(2S)-2-[(S)-1-(4-Bromophenyl)-2-[4-(ethoxycarbonyl)oxazole-5-yl]ethyl]-3-mercapto-4-(4-methylphenylcarbamoyl)-2H-pyrrole-2β-carboxylic acid ethyl ester
(2S)-2-[(S)-1-(4-ブロモフェニル)-2-[4-(エトキシカルボニル)オキサゾール-5-イル]エチル]-3-メルカプト-4-(4-メチルフェニルカルバモイル)-2H-ピロール-2β-カルボン酸エチル
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Molecular formula： C29H28BrN3O6S
Molecular formula furigana： C29-H28-BR-N3-O6-S
Molecular weight： 626.520
InChI：
InChI=1S/C29H28BrN3O6S/c1-4-37-27(35)24-23(39-16-31-24)14-22(18-8-10-19(30)11-9-18)29(28(36)38-5-2)25(40)21(15-32-29)26(34)33-20-12-6-17(3)7-13-20/h6-13,15-16,22,40H,4-5,14H2,1-3H3,(H,33,34)/t22-,29+/m0/s1
InChI key：
GIIAFYVBIGPBPX-PZGXJGMVSA-N
SMILES：
CCOC(=O)c1ncoc1C[C@@H](c1ccc(Br)cc1)[C@]1(N=CC(=C1S)C(=O)Nc1ccc(C)cc1)C(=O)OCC
Systematic name (3)：
- (2S)-2-[(S)-1-(4-ブロモフェニル)-2-[4-(エトキシカルボニル)オキサゾール-5-イル]エチル]-3-メルカプト-4-(4-メチルフェニルカルバモイル)-2H-ピロール-2β-カルボン酸エチル
- エチル 5-[(2S)-2-(4-ブロモフェニル)-2-[(2S)-2-(エトキシカルボニル)-4-[(4-メチルフェニル)カルバモイル]-3-スルファニル-2H-ピロール-2-イル]エチル]-1,3-オキサゾール-4-カルボキシラート
- ethyl 5-[(2S)-2-(4-bromophenyl)-2-[(2S)-2-(ethoxycarbonyl)-4-[(4-methylphenyl)carbamoyl]-3-sulfanyl-2H-pyrrol-2-yl]ethyl]-1,3-oxazole-4-carboxylate
- (2S)-2-[(S)-1-(4-Bromophenyl)-2-[4-(ethoxycarbonyl)oxazole-5-yl]ethyl]-3-mercapto-4-(4-methylphenylcarbamoyl)-2H-pyrrole-2β-carboxylic acid ethyl ester
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