Molecule ID: 11267350

IUPAC Name: (3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione

Description: The molecule is a cyclo(tyrosyl-tyrosyl) in which both stereocentres have L-configuration. Synthesized by Mycobacterium tuberculosis. It has a role as a metabolite.

SMILES: OC1=N[C@@H](Cc2ccc(O)cc2)C(O)=N[C@H]1Cc1ccc(O)cc1

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

InChI: InChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/t15-,16-/m0/s1

Molecular Properties:
- Polar Surface Area: 98.7 Ų
- LogP: 2.0