Chem
J-GLOBAL ID：200907004372488331   Nikkaji number：J2.749.993G

Relacatib

レラカチブ
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： C27H32N4O6S
Molecular formula furigana： C27-H32-N4-O6-S
Molecular weight： 540.640
InChI： InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1
InChI key： BWYBBMQLUKXECQ-GIVPXCGWSA-N
SMILES： CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(CC1=O)S(=O)(=O)c1ccccn1
Systematic name  (3)：
  • N-[(4S)-1-(2-ピリジニルスルホニル)-3-オキソ-7β-メチルヘキサヒドロ-1H-アゼピン-4β-イル]-Nα-(ベンゾフラン-2-イルカルボニル)-L-ロイシンアミド
  • (2S)-2-[(1-ベンゾフラン-2-イル)ホルムアミド]-4-メチル-N-[(4S,7R)-7-メチル-3-オキソ-1-(ピリジン-2-スルホニル)アゼパン-4-イル]ペンタンアミド
  • (2S)-2-[(1-benzofuran-2-yl)formamido]-4-methyl-N-[(4S,7R)-7-methyl-3-oxo-1-(pyridine-2-sulfonyl)azepan-4-yl]pentanamide
Other name (4)：
  • N-[(4S)-1-(2-Pyridinylsulfonyl)-3-oxo-7β-methylhexahydro-1H-azepine-4β-yl]-Nα-(benzofuran-2-ylcarbonyl)-L-leucinamide
  • SB-462795
  • Relacatib
  • レラカチブ
CAS registry number： 362505-84-8
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