Chem
J-GLOBAL ID:200907025870939623   Nikkaji number:J2.763.143F

N2-[[4-Oxo-5β-[[4-[difluoro[bis[(pivaloyloxy)methoxy]phosphinyl]methyl]cinnamoyl]amino]-1,2,4,5,6,7-hexahydroazepino[3,2,1-hi]indole-2β-yl]carbonyl]-N1-benzyl-L-glutaminamide

N2-[[4-オキソ-5β-[[4-[ジフルオロ[ビス[(ピバロイルオキシ)メトキシ]ホスフィニル]メチル]シンナモイル]アミノ]-1,2,4,5,6,7-ヘキサヒドロアゼピノ[3,2,1-hi]インドール-2β-イル]カルボニル]-N1-ベンジル-L-グルタミンアミド
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: C47H56F2N5O12P
Molecular formula furigana: C47-H56-F2-N5-O12-P
Molecular weight: 951.959
InChI: InChI=1S/C47H56F2N5O12P/c1-45(2,3)43(60)63-27-65-67(62,66-28-64-44(61)46(4,5)6)47(48,49)33-19-15-29(16-20-33)17-24-38(56)52-35-21-18-31-13-10-14-32-25-36(54(39(31)32)42(35)59)41(58)53-34(22-23-37(50)55)40(57)51-26-30-11-8-7-9-12-30/h7-17,19-20,24,34-36H,18,21-23,25-28H2,1-6H3,(H2,50,55)(H,51,57)(H,52,56)(H,53,58)/b24-17+/t34-,35-,36-/m0/s1
InChI key: GBOAAOCRBISTHG-WNKZAVQXSA-N
SMILES: CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)C(F)(F)c1ccc(/C=C/C(=O)N[C@H]2CCc3cccc4C[C@H](N(c34)C2=O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCc2ccccc2)cc1
Systematic name  (3):
  • N2-[[4-オキソ-5β-[[4-[ジフルオロ[ビス[(ピバロイルオキシ)メトキシ]ホスフィニル]メチル]シンナモイル]アミノ]-1,2,4,5,6,7-ヘキサヒドロアゼピノ[3,2,1-hi]インドール-2β-イル]カルボニル]-N1-ベンジル-L-グルタミンアミド
  • {[({4-[(1E)-2-{[(2S,11S)-2-{[(1S)-1-(ベンジルカルバモイル)-3-カルバモイルプロピル]カルバモイル}-12-オキソ-1-アザトリシクロ[6.4.1.04,13]トリデカ-4(13),5,7-トリエン-11-イル]カルバモイル}エタ-1-エン-1-イル]フェニル}ジフルオロメチル)({[(2,2-ジメチルプロパノイル)オキシ]メトキシ})ホスホリル]オキシ}メチル 2,2-ジメチルプロパノアート
  • {[({4-[(1E)-2-{[(2S,11S)-2-{[(1S)-1-(benzylcarbamoyl)-3-carbamoylpropyl]carbamoyl}-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-11-yl]carbamoyl}eth-1-en-1-yl]phenyl}difluoromethyl)({[(2,2-dimethylpropanoyl)oxy]methoxy})phosphoryl]oxy}methyl 2,2-dimethylpropanoate
Other name (1):
  • N2-[[4-Oxo-5β-[[4-[difluoro[bis[(pivaloyloxy)methoxy]phosphinyl]methyl]cinnamoyl]amino]-1,2,4,5,6,7-hexahydroazepino[3,2,1-hi]indole-2β-yl]carbonyl]-N1-benzyl-L-glutaminamide
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