Molecule ID: 49791984

IUPAC Name: 2-azaniumyl-5-[[2-[[2-[(4-azaniumyl-4-carboxylatobutanoyl)amino]-2-carboxylatoethyl]disulfanyl]-1-carboxylatoethyl]amino]-5-oxopentanoate

Description: The molecule is dianion of bis-gamma-glutamylcystine arising from deprotonation of all four carboxy groups and protonation of both amino groups; major species at pH 7.3. It is a conjugate base of a bis-gamma-glutamylcystine.

SMILES: NC(CCC([O-])=NC(CSSCC(N=C([O-])CCC(N)C(=O)O)C(=O)O)C(=O)O)C(=O)O

SELFIES: [N][C][Branch2][Ring2][=N][C][C][C][Branch1][C][O-1][=N][C][Branch2][Ring1][=N][C][S][S][C][C][Branch1][P][N][=C][Branch1][C][O-1][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C16H26N4O10S2/c17-7(13(23)24)1-3-11(21)19-9(15(27)28)5-31-32-6-10(16(29)30)20-12(22)4-2-8(18)14(25)26/h7-10H,1-6,17-18H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/p-2

Molecular Properties:
- Polar Surface Area: 325.0 Ų
- LogP: -5.2