Chem
J-GLOBAL ID:201507081932717651   Nikkaji number:J3.352.107C

Simeprevir

シメプレビル
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: C38H47N5O7S2
Molecular formula furigana: C38-H47-N5-O7-S2
Molecular weight: 749.940
InChI: InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24-,27-,28-,38-/m1/s1
InChI key: JTZZSQYMACOLNN-VDWJNHBNSA-N
SMILES: COc1ccc2c(O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(C)CCCC/C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1C)c1nc(cs1)C(C)C
Systematic name  (3):
  • (2R,3aR,10Z,12S,13R,15aR)-N-(シクロプロピルスルホニル)-2-[[2-(4-イソプロピルチアゾール-2-イル)-7-メトキシ-8-メチル-4-キノリル]オキシ]-5-メチル-4,15-ジオキソ-2,3,3a,4,5,6,7,8,9,12,13,14,15,15a-テトラデカヒドロ-12,13-メタノ-5,14-ジアザ-1H-シクロペンタシクロテトラデセン-13-カルボアミド
  • (1R,4R,6S,7Z,15R,17R)-N-(シクロプロパンスルホニル)-17-({7-メトキシ-8-メチル-2-[4-(プロパン-2-イル)-1,3-チアゾール-2-イル]キノリン-4-イル}オキシ)-13-メチル-2,14-ジオキソ-3,13-ジアザトリシクロ[13.3.0.04,6]オクタデカ-7-エン-4-カルボキサミド
  • (1R,4R,6S,7Z,15R,17R)-N-(cyclopropanesulfonyl)-17-({7-methoxy-8-methyl-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
Other name (3):
  • (2R,3aR,10Z,12S,13R,15aR)-N-(Cyclopropylsulfonyl)-2-[[2-(4-isopropylthiazole-2-yl)-7-methoxy-8-methyl-4-quinolyl]oxy]-5-methyl-4,15-dioxo-2,3,3a,4,5,6,7,8,9,12,13,14,15,15a-tetradecahydro-12,13-methano-5,14-diaza-1H-cyclopentacyclotetradecene-13-carboxamide
  • シメプレビル
  • Simeprevir
CAS registry number: 923604-59-5
Application (1):
antiviral drug
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