Molecule ID: 3010818

IUPAC Name: (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

Description: The molecule is an oligopeptide consisting of N-(pyrazin-2-ylcarbonyl)cyclohexylalanyl, 3-methylvalyl, octahydrocyclopenta[c]pyrrole-1-carboxy, and 3-amino-N-cyclopropyl-2-oxohexanamide residues joined in sequence. Used for treatment of chronic hepatitis C virus genotype 1 infection. It has a role as a peptidomimetic, a hepatitis C protease inhibitor and an antiviral drug. It is an oligopeptide, a member of pyrazines, a cyclopentapyrrole and a member of cyclopropanes.

SMILES: CCC[C@H](N=C(O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](N=C(O)[C@@H](N=C(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1

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

InChI: InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,30+/m0/s1

Molecular Properties:
- Polar Surface Area: 180.0 Ų
- LogP: 4.2