Molecule ID: 46931099

IUPAC Name: (2S)-2-azaniumyl-5-[[(2R)-1-[[2-[3-(4-azaniumylbutylazaniumyl)propylamino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoate

Description: The molecule is dication of glutathionylspermidine arising from deprotonation of the terminal carboxy group and protonation of the primary and secondary amino groups; major species at pH 7.3. It is a peptide cation and an ammonium ion derivative. It is a conjugate acid of a glutathionylspermidine.

SMILES: [NH3+]CCCCNCCCN=C(O)CN=C(O)[C@H](CS)N=C(O)CC[C@H]([NH3+])C(=O)O

SELFIES: [NH3+1][C][C][C][C][N][C][C][C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][S][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/p+2/t12-,13-/m0/s1

Molecular Properties:
- Polar Surface Area: 200.0 Ų
- LogP: -4.4