Molecule ID: 10324367

IUPAC Name: (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

Description: The molecule is a synthetic tripeptide consisting of N-(tert-butylcarbamoyl)-3-methyl-L-valyl, a cyclopropyl-fused prolyl and 3-amino-4-cyclobutyl-2-oxobutanamide residues joined in sequence. Used for treatment of chronic hepatitis C virus genotype 1 infection. It has a role as a hepatitis C protease inhibitor, a peptidomimetic and an antiviral drug. It is a tripeptide and a member of ureas.

SMILES: CC(C)(C)NC(O)=N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(O)=NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C

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

InChI: InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 151.0 Ų
- LogP: 3.1