Molecule ID: 44603531

IUPAC Name: (1R,18R,20R,24S,27S)-24-tert-butyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide

Description: The molecule is an azamacrocyclic compound that is a hepatitis C protease inhibitor used in combination with elbasvir (under the brand name Zepatier) for treatment of chronic HCV genotypes 1 or 4 infection in adults. It has a role as an antiviral drug, a hepatoprotective agent and a hepatitis C protease inhibitor. It is an azamacrocycle, a carbamate ester, a lactam, an aromatic ether, a member of cyclopropanes, a N-sulfonylcarboxamide and a quinoxaline derivative.

SMILES: C=C[C@@H]1C[C@]1(N=C(O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)N=C(O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(O)=NS(=O)(=O)C1CC1

SELFIES: [C][=C][C@@H1][C][C@][Ring1][Ring1][Branch2][=Branch1][C][N][=C][Branch1][C][O][C@@H1][C][C@@H1][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][O][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][C][C][C][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][=C][Ring1][N][O][Ring2][Ring2][Ring1][C][Branch1][C][O][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1]

InChI: InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1

Molecular Properties:
- Polar Surface Area: 204.0 Ų
- LogP: 4.7