Molecule ID: 86289930

IUPAC Name: (2S)-2-azaniumyl-5-[[(1R)-1-carboxylato-2-[[5-[(2S)-2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]selanyl]ethyl]amino]-5-oxopentanoate

Description: The molecule is a peptide anion that is the conjugate base of N(alpha)-(L-gamma-glutamyl)-hercynyl-L-selenocysteine and major species at pH 7.3. It derives from a N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine. It is a conjugate base of a N(alpha)-(L-gamma-glutamyl)-hercynyl-L-selenocysteine.

SMILES: C[N+](C)(C)[C@@H](Cc1cnc([Se]C[C@H](N=C([O-])CC[C@H](N)C(=O)O)C(=O)O)[nH]1)C(=O)[O-]

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

InChI: InChI=1S/C17H27N5O7Se/c1-22(2,3)12(16(28)29)6-9-7-19-17(20-9)30-8-11(15(26)27)21-13(23)5-4-10(18)14(24)25/h7,10-12H,4-6,8,18H2,1-3H3,(H4-,19,20,21,23,24,25,26,27,28,29)/p-1/t10-,11-,12-/m0/s1

Molecular Properties:
- Polar Surface Area: 206.0 Ų
- LogP: nan