Chem
J-GLOBAL ID：200907042678400127   Nikkaji number：J2.664.254J

Smac-037

Smac-037
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： C29H39N5O3
Molecular formula furigana： C29-H39-N5-O3
Molecular weight： 505.663
InChI： InChI=1S/C29H39N5O3/c1-2-23(31)27(35)33-26-21(17-18-30)13-14-22-15-16-24(34(22)29(26)37)28(36)32-25(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,21-26H,2,13-18,30-31H2,1H3,(H,32,36)(H,33,35)/t21-,22+,23+,24+,26+/m1/s1
InChI key： KQHWCFZCUNTTCW-VEGWMBEDSA-N
SMILES： CC[C@H](N)C(=O)N[C@H]1[C@@H](CCN)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-(2-アミノエチル)-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-(2-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)-6-[(2S)-2-アミノブタンアミド]-7-(2-アミノエチル)-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-(2-aminoethyl)-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-(2-aminoethyl)-2,3,5,6,7,8,9,9aα-octahydro-1H-pyrrolo[1,2-a]azepine-3β-carboxamide
  • Smac-037
  • (3S,9aα)-N-Benzhydryl-5-oxo-6β-[[(2S)-2-aminobutanoyl]amino]-7β-(2-aminoethyl)octahydro-1H-pyrrolo[1,2-a]azepine-3β-carboxamide
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