Molecule ID: 3392731

IUPAC Name: 2-[4-[2-[4-cyclohexylbutyl(cyclohexylcarbamoyl)amino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid

Description: The molecule is a monocarboxylic acid that is 2-(phenylsulfanyl)isobutyric acid in which the phenyl group is substituted at the para- position by a 3-aza-7-cyclohexylhept-1-yl group in which the nitrogen is acylated by a (cyclohexylamino)carbonyl group. It has a role as a PPARalpha agonist. It is a member of ureas, an aryl sulfide and a monocarboxylic acid.

SMILES: CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(O)=NC2CCCCC2)cc1)C(=O)O

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

InChI: InChI=1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)

Molecular Properties:
- Polar Surface Area: 94.9 Ų
- LogP: 8.0