Chem
J-GLOBAL ID:201707010122200262   Nikkaji number:J3.566.323A

IDN-6556

エムリカサン
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: C26H27F4N3O7
Molecular formula furigana: C26-H27-F4-N3-O7
Molecular weight: 569.510
InChI: InChI=1S/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t12-,17-/m0/s1
InChI key: SCVHJVCATBPIHN-SJCJKPOMSA-N
SMILES: C[C@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
Systematic name  (3):
  • Nα-[N-(2-tert-ブチルフェニル)-2-オキソグリシル]-N-[(S)-1-(カルボキシメチル)-2-オキソ-3-(2,3,5,6-テトラフルオロフェノキシ)プロピル]-L-アラニンアミド
  • (3S)-3-[(2S)-2-{[(2-tert-ブチルフェニル)カルバモイル]ホルムアミド}プロパンアミド]-4-オキソ-5-(2,3,5,6-テトラフルオロフェノキシ)ペンタン酸
  • (3S)-3-[(2S)-2-{[(2-tert-butylphenyl)carbamoyl]formamido}propanamido]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
Other name (5):
  • Nα-[N-(2-tert-Butylphenyl)-2-oxoglycyl]-N-[(S)-1-(carboxymethyl)-2-oxo-3-(2,3,5,6-tetrafluorophenoxy)propyl]-L-alaninamide
  • エムリカサン
  • Emricasan
  • IDN-6556
  • PF-03491390
CAS registry number: 254750-02-2
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