Molecule ID: 7076347

IUPAC Name: (3S,6S)-3-benzyl-6-(2-methylpropyl)piperazine-2,5-dione

Description: The molecule is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by benzyl and isobutyl groups (the 3S,6S-diastereomer). It has a role as a metabolite.

SMILES: CC(C)C[C@@H]1N=C(O)[C@H](Cc2ccccc2)N=C1O

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

InChI: InChI=1S/C15H20N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,16,19)(H,17,18)/t12-,13-/m0/s1

Molecular Properties:
- Polar Surface Area: 58.2 Ų
- LogP: 2.4