Molecule ID: 6571639

IUPAC Name: (3S,6R)-3,6-bis(1H-indol-3-ylmethyl)piperazine-2,5-dione

Description: The molecule is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione substituted by 1H-indol-3-ylmethyl groups at positions 3 and 6 respectively. Isolated from Penicillium species, it exhibits antibacterial activity. It has a role as an antibacterial agent and a Penicillium metabolite. It is a member of 2,5-diketopiperazines and an indole alkaloid.

SMILES: OC1=N[C@H](Cc2c[nH]c3ccccc23)C(O)=N[C@H]1Cc1c[nH]c2ccccc12

SELFIES: [O][C][=N][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][C@H1][Ring1][P][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]

InChI: InChI=1S/C22H20N4O2/c27-21-19(9-13-11-23-17-7-3-1-5-15(13)17)25-22(28)20(26-21)10-14-12-24-18-8-4-2-6-16(14)18/h1-8,11-12,19-20,23-24H,9-10H2,(H,25,28)(H,26,27)/t19-,20+

Molecular Properties:
- Polar Surface Area: 89.8 Ų
- LogP: 2.9