Molecule ID: 71464618

IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

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

SMILES: N=C(O)C[C@H](N)C(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(O)=N[C@@H](CS)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O

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

InChI: InChI=1S/C24H30N8O6S/c25-15(7-20(26)33)21(34)30-17(5-12-8-28-16-4-2-1-3-14(12)16)22(35)32-19(10-39)23(36)31-18(24(37)38)6-13-9-27-11-29-13/h1-4,8-9,11,15,17-19,28,39H,5-7,10,25H2,(H2,26,33)(H,27,29)(H,30,34)(H,31,36)(H,32,35)(H,37,38)/t15-,17-,18-,19-/m0/s1

Molecular Properties:
- Polar Surface Area: 239.0 Ų
- LogP: -3.9