Molecule ID: 71464616

IUPAC Name: (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid

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

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

SELFIES: [C][S][C][C][C@H1][Branch1][S][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=Branch1][C][=N][O][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/C24H33N7O7S/c1-39-7-6-16(29-21(34)14(25)9-19(26)32)22(35)30-17(23(36)31-18(24(37)38)10-20(27)33)8-12-11-28-15-5-3-2-4-13(12)15/h2-5,11,14,16-18,28H,6-10,25H2,1H3,(H2,26,32)(H2,27,33)(H,29,34)(H,30,35)(H,31,36)(H,37,38)/t14-,16-,17-,18-/m0/s1

Molecular Properties:
- Polar Surface Area: 278.0 Ų
- LogP: -5.0