Molecule ID: 70678635

IUPAC Name: (2S)-2-[[(2R)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-3-[cyano(1H-indol-3-yl)methyl]sulfanylpropanoyl]amino]pentanedioate

Description: The molecule is a peptide anion obtained by deprotonation of the carboxy groups and protonation of the free amino group of gammaGluCys(IAN)Glu; major species at pH 7.3. It is a conjugate base of a gammaGluCys(IAN)Glu.

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

SELFIES: [N][#C][C][Branch2][Ring2][#Branch2][S][C][C@H1][Branch1][P][N][=C][Branch1][C][O-1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]

InChI: InChI=1S/C23H27N5O8S/c24-9-18(13-10-26-15-4-2-1-3-12(13)15)37-11-17(27-19(29)7-5-14(25)22(33)34)21(32)28-16(23(35)36)6-8-20(30)31/h1-4,10,14,16-18,26H,5-8,11,25H2,(H,27,29)(H,28,32)(H,30,31)(H,33,34)(H,35,36)/p-2/t14-,16-,17-,18?/m0/s1

Molecular Properties:
- Polar Surface Area: 271.0 Ų
- LogP: -0.7