chempirical

Simeprevir

C38H47N5O7S2CAS 923604-59-5749.94 g/mol

Open in Covalent MOL file
OOONOHNSOONHONSN
AlkeneAmideEtherLactam

Properties

Molecular formula
C38H47N5O7S2
Molar mass
749.94 g/mol
Exact mass
749.2917 Da
logP
6.93Crippen estimate
Polar surface area
163.9 Ų
H-bond donors / acceptors
2 / 9
Rotatable bonds
8
Stereocentres
R, R, S, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
923604-59-5
SMILES
COc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCC/C=C[C@@H]5C[C@@]5(C(O)=NS(=O)(=O)C5CC5)N=C(O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
InChIKey
JTZZSQYMACOLNN-VDWJNHBNSA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • 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
  • Sovriad
  • Olysio
  • Merospevir

Work with Simeprevir

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Paritaprevir1216941-48-839 % similar Asunaprevir630420-16-535 % similar Danoprevir850876-88-934 % similar MK 51721350514-68-933 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook