Eluxadoline

Molecule SVG Image

Properties Simple | Detailed

Formula C32H35N5O5
IUPAC Name 5-[[[(2s)-2-amino-3-(4-carbamoyl-2,6-dimethyl-phenyl)propanoyl]-[(1s)-1-(5-phenylimidazol-1-ium-2-ylium-2-yl)ethyl]amino]methyl]-2-methoxy-benzoic acid
Molecular Mass 569.651 g·mol−1
Heat of Formation -553.8 ± 16.7 kJ·mol−1
Dipole Moment 6.34 ± 1.08 D
Volume 690.38 Å 3
Surface Area 523.65 Å 2
HOMO Energy -8.82 ± 0.55 eV
LUMO Energy -0.84 ± eV
Point Group Symmetry C1
Synonyms
  • 5-[[[(2s)-2-amino-3-(4-aminocarbonyl-2,6-dimethyl-phenyl)propanoyl]-[(1s)-1-(4-phenyl-3h-imidazol-2-yl)ethyl]amino]methyl]-2-methoxy-benzoic acid
  • 5-[[[(2s)-2-amino-3-(4-carbamoyl-2,6-dimethyl-phenyl)propanoyl]-[(1s)-1-(4-phenyl-3h-imidazol-2-yl)ethyl]amino]methyl]-2-methoxy-benzoic acid
  • 5-[[[(2s)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxopropyl]-[(1s)-1-(4-phenyl-3h-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid
  • 5-[[[(2s)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1s)-1-(4-phenyl-3h-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid
InChIKey QFNHIDANIVGXPE-FNZWTVRRSA-N
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