Molecule ID: 119593

IUPAC Name: (2S)-2-amino-6-[2-[[(4S)-4-amino-4-carboxybutyl]amino]imidazo[4,5-b]pyridin-4-yl]hexanoic acid

Description: The molecule is an imidazopyridine having norleucine and ornithine residues attached via their side-chains at the 4- and 2-positions respectively. It has a role as a cross-linking reagent and a biomarker. It is an imidazopyridine and a non-proteinogenic L-alpha-amino acid.

SMILES: N[C@@H](CCCCn1cccc2[nH]c(=NCCC[C@H](N)C(=O)O)nc1-2)C(=O)O

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

InChI: InChI=1S/C17H26N6O4/c18-11(15(24)25)5-1-2-9-23-10-4-7-13-14(23)22-17(21-13)20-8-3-6-12(19)16(26)27/h4,7,10-12H,1-3,5-6,8-9,18-19H2,(H,20,21)(H,24,25)(H,26,27)/t11-,12-/m0/s1

Molecular Properties:
- Polar Surface Area: 169.0 Ų
- LogP: -4.7