Molecule ID: 70788955

IUPAC Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[cyano(1H-indol-3-yl)methyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Description: The molecule is a glutathione conjugate that is the S-cyano(indol-3-yl)methyl derivative of glutathione. It has a role as a metabolite. It is a member of indoles, a nitrile and a glutathione conjugate. It derives from an indole-3-acetonitrile. It is a conjugate acid of a gammaGluCys(IAN)Gly(1-).

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

SELFIES: [N][#C][C][Branch2][Ring1][P][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][C][=Branch1][C][=O][O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]

InChI: InChI=1S/C20H23N5O6S/c21-7-16(12-8-23-14-4-2-1-3-11(12)14)32-10-15(19(29)24-9-18(27)28)25-17(26)6-5-13(22)20(30)31/h1-4,8,13,15-16,23H,5-6,9-10,22H2,(H,24,29)(H,25,26)(H,27,28)(H,30,31)/t13-,15-,16?/m0/s1

Molecular Properties:
- Polar Surface Area: 224.0 Ų
- LogP: -2.5