Products 923604-59-5

CAS 923604-59-5 appears in our catalog under these names: Simeprevir–13C,d3, Simeprevir, Simeprevir, >95% (HPLC), Simeprevir/ 99.77% (existing batch purity), Simeprevir, 99.00%. Offered by: GLPBio, Chemat Brand, TRC, TargetMol, Biosynth. Available pack sizes: 5mg, on request, 50mg, 2mg, 10mg, 25mg, 100mg, 1mg.

Structural formula: {0} (CAS {1})

Simeprevir is a lactam and an azamacrocycle.

Source: ChEBI

Identity
Molecular formulaC38H47N5O7S2
Molecular weight749.9 g/mol
IUPAC name(1R,4R,6S,7Z,15R,17R)-N-cyclopropylsulfonyl-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
InChIKeyJTZZSQYMACOLNN-VDWJNHBNSA-N
SMILESCC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(CCCC/C=C\[C@@H]5C[C@]5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC

Computed by PubChem (NCBI)