Molecule ID: 44611955

IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

Description: The molecule is a tripeptide composed of L-phenylalanine and two L-tryptophan units joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine and a L-tryptophan.

SMILES: N[C@@H](Cc1ccccc1)C(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O

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

InChI: InChI=1S/C31H31N5O4/c32-24(14-19-8-2-1-3-9-19)29(37)35-27(15-20-17-33-25-12-6-4-10-22(20)25)30(38)36-28(31(39)40)16-21-18-34-26-13-7-5-11-23(21)26/h1-13,17-18,24,27-28,33-34H,14-16,32H2,(H,35,37)(H,36,38)(H,39,40)/t24-,27-,28-/m0/s1

Molecular Properties:
- Polar Surface Area: 153.0 Ų
- LogP: 1.1