Chem
J-GLOBAL ID：200907038237660002   Nikkaji number：J2.664.256F

Smac-010

Smac-010
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： C28H37N5O3
Molecular formula furigana： C28-H37-N5-O3
Molecular weight： 491.636
InChI： InChI=1S/C28H37N5O3/c1-2-22(30)26(34)32-25-20(17-29)13-14-21-15-16-23(33(21)28(25)36)27(35)31-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-25H,2,13-17,29-30H2,1H3,(H,31,35)(H,32,34)/t20-,21+,22+,23+,25+/m1/s1
InChI key： XXJHZERDDCOFPK-FCRIMTMASA-N
SMILES： CC[C@H](N)C(=O)N[C@H]1[C@@H](CN)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
Systematic name  (4)：
  • (3S)-N-(ジフェニルメチル)-5-オキソ-6β-[[(2S)-2-アミノブチリル]アミノ]-7β-(アミノメチル)-2,3,5,6,7,8,9,9aα-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,9aα)-N-ベンズヒドリル-5-オキソ-6β-[[(2S)-2-アミノブタノイル]アミノ]-7β-(アミノメチル)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)-6-[(2S)-2-アミノブタンアミド]-7-(アミノメチル)-N-(ジフェニルメチル)-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)-6-[(2S)-2-aminobutanamido]-7-(aminomethyl)-N-(diphenylmethyl)-5-oxo-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
Other name (3)：
  • (3S)-N-(Diphenylmethyl)-5-oxo-6β-[[(2S)-2-aminobutyryl]amino]-7β-(aminomethyl)-2,3,5,6,7,8,9,9aα-octahydro-1H-pyrrolo[1,2-a]azepine-3β-carboxamide
  • Smac-010
  • (3S,9aα)-N-Benzhydryl-5-oxo-6β-[[(2S)-2-aminobutanoyl]amino]-7β-(aminomethyl)octahydro-1H-pyrrolo[1,2-a]azepine-3β-carboxamide
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