Molecule ID: 54708751

IUPAC Name: tert-butyl N-[3-[3-[(S)-cycloprop-2-en-1-yl-[4-hydroxy-2-oxo-6-[(2R)-1-phenylbutan-2-yl]pyran-3-yl]methyl]anilino]-3-oxopropyl]carbamate

Description: The molecule is a pyranone that is 4-hydroxy-3-methyl-2H-pyran-2-one in which two of the hydrogens of the methyl group are replaced by a cycloprop-2-en-1-yl group and a 3-{[N-(tert-butoxycarbonyl)-beta-alanyl]amino}phenyl group (S-configuration) and in which the hydrogen at position 6 is replaced by a 1-phenylbutan-2-yl group (R-configuration). It has a role as a HIV protease inhibitor. It is a member of cyclopropenes, a carbamate ester, an anilide, a monocarboxylic acid amide and a member of 2-pyranones.

SMILES: CC[C@H](Cc1ccccc1)c1cc(O)c([C@H](c2cccc(N=C(O)CCN=C(O)OC(C)(C)C)c2)C2C=C2)c(=O)o1

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

InChI: InChI=1S/C33H38N2O6/c1-5-22(18-21-10-7-6-8-11-21)27-20-26(36)30(31(38)40-27)29(23-14-15-23)24-12-9-13-25(19-24)35-28(37)16-17-34-32(39)41-33(2,3)4/h6-15,19-20,22-23,29,36H,5,16-18H2,1-4H3,(H,34,39)(H,35,37)/t22-,29+/m1/s1

Molecular Properties:
- Polar Surface Area: 114.0 Ų
- LogP: 5.2