Molecule ID: 122391339

IUPAC Name: 2,5-diimino-3,4-bis(1H-indol-3-yl)hexanedioic acid

Description: The molecule is a zwitterion that is derived from 2,5-diimino-3,4-bis(indol-3-yl)hexanedioic acid by deprotonation of both carboxylic acid groups and protonation of both amino groups; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a 2,5-diimino-3,4-bis(indol-3-yl)hexanedioic acid.

SMILES: N=C(C(=O)O)C(c1c[nH]c2ccccc12)C(C(=N)C(=O)O)c1c[nH]c2ccccc12

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

InChI: InChI=1S/C22H18N4O4/c23-19(21(27)28)17(13-9-25-15-7-3-1-5-11(13)15)18(20(24)22(29)30)14-10-26-16-8-4-2-6-12(14)16/h1-10,17-18,23-26H,(H,27,28)(H,29,30)

Molecular Properties:
- Polar Surface Area: 154.0 Ų
- LogP: 2.8