Molecule ID: 53493852

IUPAC Name: (2R)-5-(diaminomethylideneamino)-2-[[4-(6-hydroxy-1H-indole-3-carbonyl)oxybenzoyl]amino]pentanoic acid

Description: The molecule is a N-acyl-D-amino acid, a D-arginine derivative, a member of guanidines, a heteroarenecarboxylate ester and a member of indoles. It has a role as a metabolite.

SMILES: N=C(N)NCCC[C@@H](NC(=O)c1ccc(OC(=O)c2c[nH]c3cc(O)ccc23)cc1)C(=O)O

SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C@@H1][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C22H23N5O6/c23-22(24)25-9-1-2-17(20(30)31)27-19(29)12-3-6-14(7-4-12)33-21(32)16-11-26-18-10-13(28)5-8-15(16)18/h3-8,10-11,17,26,28H,1-2,9H2,(H,27,29)(H,30,31)(H4,23,24,25)/t17-/m1/s1

Molecular Properties:
- Polar Surface Area: 193.0 Ų
- LogP: 1.2