Molecule ID: 86289080

IUPAC Name: (2S)-3-[2-[(3S)-4-amino-4-oxo-3-(trimethylazaniumyl)butyl]-1H-imidazol-5-yl]-2-azaniumylpropanoate

Description: The molecule is a zwitterionic tautomer of diphthamide having an anionic carboxy group and a protonated primary amino group. It is a tautomer of a diphthamide.

SMILES: C[N+](C)(C)[C@@H](CCc1ncc(C[C@H](N)C(=O)O)[nH]1)C(=N)O

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

InChI: InChI=1S/C13H23N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17-11)6-9(14)13(20)21/h7,9-10H,4-6,14H2,1-3H3,(H3-,15,16,17,19,20,21)/p+1/t9-,10-/m0/s1

Molecular Properties:
- Polar Surface Area: 140.0 Ų
- LogP: -2.9