Molecule ID: 71464524

IUPAC Name: (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid

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

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

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

InChI: InChI=1S/C27H32N6O6/c1-15(28)24(35)31-20(11-16-7-3-2-4-8-16)25(36)32-21(26(37)33-22(27(38)39)13-23(29)34)12-17-14-30-19-10-6-5-9-18(17)19/h2-10,14-15,20-22,30H,11-13,28H2,1H3,(H2,29,34)(H,31,35)(H,32,36)(H,33,37)(H,38,39)/t15-,20-,21-,22-/m0/s1

Molecular Properties:
- Polar Surface Area: 210.0 Ų
- LogP: -2.8