Simeprevir

CAS Registry Number®

923604-59-5
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CAS Name

Simeprevir

Molecular Formula

C38H47N5O7S2

Molecular Mass

749.94

Cite this Page

Simeprevir.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=923604-59-5 (retrieved 2024-03-28) (CAS RN: 923604-59-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    238-239.1 °C

Source(s)

Other Names and Identifiers

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

InChIKey

InChIKey=JTZZSQYMACOLNN-MEJNTUBHSA-N

SMILES

C(NS(=O)(=O)C1CC1)(=O)[C@]23[C@@](C2)(/C=C/CCCCN(C)C(=O)[C@]4([C@](C(=O)N3)(C[C@@H](OC=5C6=C(N=C(C5)C7=NC(C(C)C)=CS7)C(C)=C(OC)C=C6)C4)[H])[H])[H]

Canonical SMILES

O=C1NC2(C(=O)NS(=O)(=O)C3CC3)CC2C=CCCCCN(C(=O)C4CC(OC5=CC(=NC=6C5=CC=C(OC)C6C)C7=NC(=CS7)C(C)C)CC14)C

Other Names for this Substance

  • Cyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide, N-(cyclopropylsulfonyl)-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydro-2-[[7-methoxy-8-methyl-2-[4-(1-methylethyl)-2-thiazolyl]-4-quinolinyl]oxy]-5-methyl-4,14-dioxo-, (2R,3aR,10Z,11aS,12aR,14aR)-
  • (2R,3aR,10Z,11aS,12aR,14aR)-N-(Cyclopropylsulfonyl)-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydro-2-[[7-methoxy-8-methyl-2-[4-(1-methylethyl)-2-thiazolyl]-4-quinolinyl]oxy]-5-methyl-4,14-dioxocyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide
  • TMC 435350
  • TMC 435
  • Simeprevir

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