Chem
J-GLOBAL ID：200907024079381531   Nikkaji number：J2.730.191F

L-450139

セマガセスタット
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： C19H27N3O4
Molecular formula furigana： C19-H27-N3-O4
Molecular weight： 361.442
InChI： InChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)/t12-,15-,16-/m0/s1
InChI key： PKXWXXPNHIWQHW-RCBQFDQVSA-N
SMILES： CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@H]1c2ccccc2CCN(C)C1=O
Systematic name  (3)：
  • N-[(1S)-2-オキソ-3-メチル-1,2,4,5-テトラヒドロ-3H-3-ベンゾアゼピン-1α-イル]-N2-[(S)-2-ヒドロキシ-3-メチルブタノイル]-L-アラニンアミド
  • (1S)-1-[[(2S)-2-[[(2S)-2-ヒドロキシ-3-メチルブタノイル]アミノ]プロパノイル]アミノ]-3-メチル-2,3,4,5-テトラヒドロ-1H-3-ベンゾアゼピン-2-オン
  • (2S)-N-[(1S)-1-メチル-2-[[(1S)-3-メチル-2-オキソ-2,3,4,5-テトラヒドロ-1H-3-ベンゾアゼピン]-1-イルアミノ]-2-オキソエチル]-2-ヒドロキシ-3-メチルブタンアミド
Other name (6)：
  • N-[(1S)-2-Oxo-3-methyl-1,2,4,5-tetrahydro-3H-3-benzoazepine-1α-yl]-N2-[(S)-2-hydroxy-3-methylbutanoyl]-L-alaninamide
  • (1S)-1-[[(2S)-2-[[(2S)-2-Hydroxy-3-methylbutanoyl]amino]propanoyl]amino]-3-methyl-2,3,4,5-tetrahydro-1H-3-benzoazepine-2-one
  • (2S)-N-[(1S)-1-Methyl-2-[[(1S)-3-methyl-2-oxo-2,3,4,5-tetrahydro-1H-3-benzoazepine]-1-ylamino]-2-oxoethyl]-2-hydroxy-3-methylbutanamide
  • Semagacestat
  • セマガセスタット
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CAS registry number： 425386-60-3
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