Molecule ID: 45480613

IUPAC Name: (2S)-2-amino-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-[(2-amino-2-oxoethyl)amino]-3-oxopropyl]disulfanyl]-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Description: The molecule is the disulfide arising by oxidative dimerisation of glutathione amide. It is a glutathione derivative, an organic disulfide and a carboxamide. It is a tautomer of a glutathione amide disulfide dizwitterion.

SMILES: N=C(O)CN=C(O)[C@H](CSSC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=N)O)N=C(O)CC[C@H](N)C(=O)O

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

InChI: InChI=1S/C20H34N8O10S2/c21-9(19(35)36)1-3-15(31)27-11(17(33)25-5-13(23)29)7-39-40-8-12(18(34)26-6-14(24)30)28-16(32)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H2,23,29)(H2,24,30)(H,25,33)(H,26,34)(H,27,31)(H,28,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1

Molecular Properties:
- Polar Surface Area: 380.0 Ų
- LogP: -10.4