Molecule ID: 71464634

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

Description: The molecule is a tetrapeptide composed of L-aspartic acid, two L-tryptophan units and L-valine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-tryptophan and a L-valine.

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

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

InChI: InChI=1S/C31H36N6O7/c1-16(2)27(31(43)44)37-30(42)25(12-18-15-34-23-10-6-4-8-20(18)23)36-29(41)24(35-28(40)21(32)13-26(38)39)11-17-14-33-22-9-5-3-7-19(17)22/h3-10,14-16,21,24-25,27,33-34H,11-13,32H2,1-2H3,(H,35,40)(H,36,41)(H,37,42)(H,38,39)(H,43,44)/t21-,24-,25-,27-/m0/s1

Molecular Properties:
- Polar Surface Area: 220.0 Ų
- LogP: -0.7