Molecule ID: 90658498

IUPAC Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(E)-N-hydroxy-C-(1H-indol-3-ylmethyl)carbonimidoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Description: The molecule is a glutathione conjugate in which the mercapto hydrogen of glutathione has been replaced by an N-hydroxy-2-(indol-3-yl)ethanimidoyl group. It is a member of indoles, a glutathione conjugate and a N-hydroxyimidothioate. It is a conjugate acid of an (E)-1-(glutathion-S-yl)-2-(indol-3-yl)acetohydroximate(1-).

SMILES: N[C@@H](CCC(O)=N[C@@H](CS/C(Cc1c[nH]c2ccccc12)=N/O)C(O)=NCC(=O)O)C(=O)O

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

InChI: InChI=1S/C20H25N5O7S/c21-13(20(30)31)5-6-16(26)24-15(19(29)23-9-18(27)28)10-33-17(25-32)7-11-8-22-14-4-2-1-3-12(11)14/h1-4,8,13,15,22,32H,5-7,9-10,21H2,(H,23,29)(H,24,26)(H,27,28)(H,30,31)/b25-17+/t13-,15-/m0/s1

Molecular Properties:
- Polar Surface Area: 233.0 Ų
- LogP: -2.4