Chem
J-GLOBAL ID：201307059859753814   Nikkaji number：J3.213.950G

Grazoprevir

グラゾプレビル
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： C38H50N6O9S
Molecular formula furigana： C38-H50-N6-O9-S
Molecular weight： 766.910
InChI： InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1
InChI key： OBMNJSNZOWALQB-NCQNOWPTSA-N
SMILES： COc1ccc2nc3CCCCC[C@@H]4C[C@H]4OC(=O)N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)N[C@@]4(C[C@H]4C=C)C(=O)NS(=O)(=O)C4CC4)Oc3nc2c1)C(C)(C)C
Systematic name  (3)：
  • (2R,3S)-N-(シクロプロピルスルホニル)-2-[[(3S,7R,9R,26R,28S)-2,5-ジオキソ-3-tert-ブチル-20-メトキシ-6,25-ジオキサ-1,4,16,23-テトラアザペンタシクロ[24.2.1.07,9.015,24.017,22]ノナコサン-15,17(22),18,20,23-ペンタエン-28-イル]カルボニルアミノ]-2,3-メタノ-4-ペンテンアミド
  • (1R,18R,20R,24S,27S)-24-tert-ブチル-N-[(1R,2S)-1-[(シクロプロパンスルホニル)カルバモイル]-2-エテニルシクロプロピル]-7-メトキシ-22,25-ジオキソ-2,21-ジオキサ-4,11,23,26-テトラアザペンタシクロ[24.2.1.03,12.05,10.018,20]ノナコサ-3,5,7,9,11-ペンタエン-27-カルボキサミド
  • (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetraazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide
Other name (4)：
  • (2R,3S)-N-(Cyclopropylsulfonyl)-2-[[(3S,7R,9R,26R,28S)-2,5-dioxo-3-tert-butyl-20-methoxy-6,25-dioxa-1,4,16,23-tetraazapentacyclo[24.2.1.07,9.015,24.017,22]nonacosane-15,17(22),18,20,23-pentaene-28-yl]carbonylamino]-2,3-methano-4-penteneamide
  • MK-5172
  • グラゾプレビル
  • Grazoprevir
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