Molecule ID: 71464642

IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Description: The molecule is a tetrapeptide composed of L-lysine, L-threonine, L-tryptophan and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-lysine, a L-tryptophan, a L-threonine and a L-tyrosine.

SMILES: C[C@@H](O)[C@H](N=C(O)[C@@H](N)CCCCN)C(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O

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

InChI: InChI=1S/C30H40N6O7/c1-17(37)26(36-27(39)22(32)7-4-5-13-31)29(41)34-24(15-19-16-33-23-8-3-2-6-21(19)23)28(40)35-25(30(42)43)14-18-9-11-20(38)12-10-18/h2-3,6,8-12,16-17,22,24-26,33,37-38H,4-5,7,13-15,31-32H2,1H3,(H,34,41)(H,35,40)(H,36,39)(H,42,43)/t17-,22+,24+,25+,26+/m1/s1

Molecular Properties:
- Polar Surface Area: 233.0 Ų
- LogP: -2.5