Molecule ID: 70678636

IUPAC Name: (2S)-2-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[cyano(1H-indol-3-yl)methyl]sulfanylpropanoyl]amino]pentanedioic acid

Description: The molecule is a tripeptide that consists of L-gamma-glutamyl-L-cysteinyl-L-glutamic acid in which the the cysteine side chain is substituted by a cyano(indol-3-yl)methyl group. It has a role as a metabolite. It is a S-conjugate, a member of indoles, a nitrile and a tripeptide. It derives from a glutamic acid, a cysteine and an indole-3-acetonitrile. It is a conjugate acid of a gammaGluCys(IAN)Glu(2-).

SMILES: N#CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=N[C@@H](CCC(=O)O)C(=O)O)c1c[nH]c2ccccc12

SELFIES: [N][#C][C][Branch2][Ring2][#Branch2][S][C][C@H1][Branch1][P][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]

InChI: InChI=1S/C23H27N5O8S/c24-9-18(13-10-26-15-4-2-1-3-12(13)15)37-11-17(27-19(29)7-5-14(25)22(33)34)21(32)28-16(23(35)36)6-8-20(30)31/h1-4,10,14,16-18,26H,5-8,11,25H2,(H,27,29)(H,28,32)(H,30,31)(H,33,34)(H,35,36)/t14-,16-,17-,18?/m0/s1

Molecular Properties:
- Polar Surface Area: 261.0 Ų
- LogP: -2.6