Molecule ID: 213039

IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

Description: The molecule is an N,N-disubstituted benzenesulfonamide bearing an unsubstituted amino group at the 4-position, used for the treatment of HIV infection. A second-generation HIV protease inhibitor, darunavir was designed to form robust interactions with the protease enzyme from many strains of HIV, including those from treatment-experienced patients with multiple resistance mutations to other protease inhibitors. It has a role as a HIV protease inhibitor and an antiviral drug. It is a furofuran, a carbamate ester and a sulfonamide.

SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)N=C(O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1

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

InChI: InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1

Molecular Properties:
- Polar Surface Area: 149.0 Ų
- LogP: 2.9