asunaprevir

CAS: 630420-16-5

Formula: C35H46ClN5O9S

SMILES: COC1=C2C=CC(Cl)=CC2=C(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C2CC2)N=C1

IUPAC: tert-butyl N-[(2S)-1-[(2S,4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-2-{[(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl]carbamoyl}pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

InChI: InChI=1S/C35H46ClN5O9S/c1-9-19-16-35(19,31(44)40-51(46,47)22-11-12-22)39-28(42)25-15-21(49-29-24-14-20(36)10-13-23(24)26(48-8)17-37-29)18-41(25)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h9-10,13-14,17,19,21-22,25,27H,1,11-12,15-16,18H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)/t19-,21-,25+,27-,35+/m1/s1

Composition: C (56.18%), H (6.20%), Cl (4.74%), N (9.36%), O (19.24%), S (4.28%)

Molar Mass: 748.29

Atom Count: 97

Heavy Atom Count: 51