Chem
J-GLOBAL ID：201207036282901510   Nikkaji number：J3.057.131B

(3S,9aα)-N-Benzhydryl-5-oxo-6β-[[(2S)-2-(methylamino)butanoyl]amino]-7β-[2-(benzylamino)ethyl]octahydro-1H-pyrrolo[1,2-a]azepine-3β-carboxamide

(3S,9aα)-N-ベンズヒドリル-5-オキソ-6β-[[(2S)-2-(メチルアミノ)ブタノイル]アミノ]-7β-[2-(ベンジルアミノ)エチル]オクタヒドロ-1H-ピロロ[1,2-a]アゼピン-3β-カルボアミド
Substance type：
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
Molecular formula： C37H47N5O3
Molecular formula furigana： C37-H47-N5-O3
Molecular weight： 609.815
InChI： InChI=1S/C37H47N5O3/c1-3-31(38-2)35(43)41-34-29(23-24-39-25-26-13-7-4-8-14-26)19-20-30-21-22-32(42(30)37(34)45)36(44)40-33(27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-18,29-34,38-39H,3,19-25H2,1-2H3,(H,40,44)(H,41,43)/t29-,30+,31+,32+,34+/m1/s1
InChI key： NVNDSZWHCFDEAR-UCDLYESDSA-N
SMILES： CC[C@H](NC)C(=O)N[C@H]1[C@@H](CCNCc2ccccc2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
Systematic name  (3)：
  • (3S,9aα)-N-ベンズヒドリル-5-オキソ-6β-[[(2S)-2-(メチルアミノ)ブタノイル]アミノ]-7β-[2-(ベンジルアミノ)エチル]オクタヒドロ-1H-ピロロ[1,2-a]アゼピン-3β-カルボアミド
  • (3S,6S,7R,9aS)-7-[2-(ベンジルアミノ)エチル]-N-(ジフェニルメチル)-6-[(2S)-2-(メチルアミノ)ブタンアミド]-5-オキソ-オクタヒドロ-1H-ピロロ[1,2-a]アゼピン-3-カルボキサミド
  • (3S,6S,7R,9aS)-7-[2-(benzylamino)ethyl]-N-(diphenylmethyl)-6-[(2S)-2-(methylamino)butanamido]-5-oxo-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
Other name (1)：
  • (3S,9aα)-N-Benzhydryl-5-oxo-6β-[[(2S)-2-(methylamino)butanoyl]amino]-7β-[2-(benzylamino)ethyl]octahydro-1H-pyrrolo[1,2-a]azepine-3β-carboxamide
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