Asunaprenir 3μM R07 exp336

PubChem Name: Asunaprevir

Synonyms: BMS-650032

CAS #: 630420-16-5

PubChem CID: 16076883

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

INCHI Name: 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

INCHI Key: XRWSZZJLZRKHHD-WVWIJVSJSA-N

Molecular Weight: 748.3

Canonical SMILES: CC(C)(C)C(C(=O)N1CC(CC1C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C3CC3)OC4=NC=C(C5=C4C=C(C=C5)Cl)OC)NC(=O)OC(C)(C)C

Isomeric SMILES: CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3CC3)OC4=NC=C(C5=C4C=C(C=C5)Cl)OC)NC(=O)OC(C)(C)C

Molecular Formula: C35H46ClN5O9S

Supplier Name: Cayman Chemical

Catalog #: 20835

Lot #: N/A

HRMS (ESI-TOF) m/z: (M+H)+ Calcd for C35H46ClN5O9S 748.27775; found 748.2781

Platform ID: Asunaprenir

Min: -14.1488; Max: 71.6111