Molecule ID: 24755561

IUPAC Name: (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid

Description: The molecule is a member of quinolines, a N-acylpiperidine, a sulfonamide, a dichlorobenzene, a N-acyl-L-amino acid and a non-proteinogenic amino acid derivative.

SMILES: CS(=O)(=O)N1CCCC[C@H]1C(O)=N[C@@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O

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

InChI: InChI=1S/C25H25Cl2N3O5S/c1-36(34,35)30-12-3-2-7-22(30)24(31)29-21(25(32)33)14-15-8-10-19-16(13-15)9-11-20(28-19)23-17(26)5-4-6-18(23)27/h4-6,8-11,13,21-22H,2-3,7,12,14H2,1H3,(H,29,31)(H,32,33)/t21-,22-/m0/s1

Molecular Properties:
- Polar Surface Area: 125.0 Ų
- LogP: 4.5