Molecule ID: 16755629

IUPAC Name: (2S)-2-[(2R,3S)-3-(methanesulfonamido)-1-[2-(pyrrolidin-1-ylmethyl)-1,3-oxazole-4-carbonyl]pyrrolidin-2-yl]-3-methylbutanoic acid

Description: The molecule is an N-acylpyrrolidine resulting from the formal condensation of the pyrrolidine nitrogen of (2R,3S)-2-[(2S)-(2-carboxy)isobutyl-3-(methylsulfonylamino)pyrrolidine with the carboxylic acid group of 2-(pyrrolidin-1-ylmethyl)-1,3-oxazole-4-carboxylic acid. It is a N-acylpyrrolidine, a N-alkylpyrrolidine, a member of 1,3-oxazoles and a monocarboxylic acid. It derives from a butyric acid.

SMILES: CC(C)[C@H](C(=O)O)[C@@H]1[C@@H](NS(C)(=O)=O)CCN1C(=O)c1coc(CN2CCCC2)n1

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

InChI: InChI=1S/C19H30N4O6S/c1-12(2)16(19(25)26)17-13(21-30(3,27)28)6-9-23(17)18(24)14-11-29-15(20-14)10-22-7-4-5-8-22/h11-13,16-17,21H,4-10H2,1-3H3,(H,25,26)/t13-,16-,17-/m0/s1

Molecular Properties:
- Polar Surface Area: 141.0 Ų
- LogP: -1.6