Molecule ID: 52936986

IUPAC Name: (2S)-2-[[2-(6-bromo-1H-indol-3-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

Description: The molecule is a N-acylamino acid that is L-histidine acylated at the nitrogen atom of the amino group by a (6-bromo-1H-indol-3-yl)acetyl residue. Isolated from the venom of the sea anemone Bunodosoma cangicum, it exhibits analgesic activity. It has a role as an analgesic and a marine metabolite. It is a member of indoles, an organobromine compound, a monocarboxylic acid amide and a L-histidine derivative.

SMILES: O=C(O)[C@H](Cc1cnc[nH]1)N=C(O)Cc1c[nH]c2cc(Br)ccc12

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

InChI: InChI=1S/C16H15BrN4O3/c17-10-1-2-12-9(6-19-13(12)4-10)3-15(22)21-14(16(23)24)5-11-7-18-8-20-11/h1-2,4,6-8,14,19H,3,5H2,(H,18,20)(H,21,22)(H,23,24)/t14-/m0/s1

Molecular Properties:
- Polar Surface Area: 111.0 Ų
- LogP: 1.7