Chem
J-GLOBAL ID：200907005897769192   Nikkaji number：J2.043.662J

(1S,3aβ,6aβ)-N-[(1R)-1-[1,2-Dioxo-2-[[(S)-α-methylbenzyl]amino]ethyl]-3,3-difluoropropyl]-2-[N-(pyrazine-2-ylcarbonyl)-L-Val-3-methyl-L-Val-]octahydrocyclopenta[c]pyrrole-1β-carboxamide

(1S,3aβ,6aβ)-N-[(1R)-1-[1,2-ジオキソ-2-[[(S)-α-メチルベンジル]アミノ]エチル]-3,3-ジフルオロプロピル]-2-[N-(ピラジン-2-イルカルボニル)-L-Val-3-メチル-L-Val-]オクタヒドロシクロペンタ[c]ピロール-1β-カルボアミド
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： C37H49F2N7O6
Molecular formula furigana： C37-H49-F2-N7-O6
Molecular weight： 725.839
InChI： InChI=1S/C37H49F2N7O6/c1-20(2)28(44-32(48)26-18-40-15-16-41-26)33(49)45-31(37(4,5)6)36(52)46-19-23-13-10-14-24(23)29(46)34(50)43-25(17-27(38)39)30(47)35(51)42-21(3)22-11-8-7-9-12-22/h7-9,11-12,15-16,18,20-21,23-25,27-29,31H,10,13-14,17,19H2,1-6H3,(H,42,51)(H,43,50)(H,44,48)(H,45,49)/t21-,23-,24-,25+,28-,29-,31+/m0/s1
InChI key： VFWYFMOQNQFNHZ-LZWNZIKCSA-N
SMILES： CC(C)[C@H](NC(=O)c1cnccn1)C(=O)N[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@H](CC(F)F)C(=O)C(=O)N[C@@H](C)c1ccccc1)C(C)(C)C
Systematic name  (3)：
  • (1S,3aβ,6aβ)-N-[(1R)-1-[1,2-ジオキソ-2-[[(S)-α-メチルベンジル]アミノ]エチル]-3,3-ジフルオロプロピル]-2-[N-(ピラジン-2-イルカルボニル)-L-Val-3-メチル-L-Val-]オクタヒドロシクロペンタ[c]ピロール-1β-カルボアミド
  • (3R)-3-{[(1S,3aR,6aS)-2-[(2S)-3,3-ジメチル-2-[(2S)-3-メチル-2-[(ピラジン-2-イル)ホルムアミド]ブタンアミド]ブタノイル]-オクタヒドロシクロペンタ[c]ピロール-1-イル]ホルムアミド}-5,5-ジフルオロ-2-オキソ-N-[(1S)-1-フェニルエチル]ペンタンアミド
  • (3R)-3-{[(1S,3aR,6aS)-2-[(2S)-3,3-dimethyl-2-[(2S)-3-methyl-2-[(pyrazin-2-yl)formamido]butanamido]butanoyl]-octahydrocyclopenta[c]pyrrol-1-yl]formamido}-5,5-difluoro-2-oxo-N-[(1S)-1-phenylethyl]pentanamide
Other name (1)：
  • (1S,3aβ,6aβ)-N-[(1R)-1-[1,2-Dioxo-2-[[(S)-α-methylbenzyl]amino]ethyl]-3,3-difluoropropyl]-2-[N-(pyrazine-2-ylcarbonyl)-L-Val-3-methyl-L-Val-]octahydrocyclopenta[c]pyrrole-1β-carboxamide
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