(βs)-N-{[(1R,3R)-3-(Aminomethyl)Cyclohexyl]Methyl}-β-Methyl-Nalpha-{[4-(2-Oxo-2,3-Dihydro-1H-Benzimidazol-1-Yl)-1-Piperidinyl]Carbonyl}-D-Tryptophanamide

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Properties Simple | Detailed

Formula C33H43N7O3
IUPAC Name n-[(1r,2s)-1-[[(1r,3r)-3-(aminomethyl)cyclohexyl]methylcarbamoyl]-2-(2h-indol-1-ium-2-ylium-3-yl)propyl]-4-(2-oxobenzimidazol-1-yl)piperidine-1-carboxamide
Molecular Mass 585.740 g·mol−1
Heat of Formation -382.8 ± 16.7 kJ·mol−1
Dipole Moment 1.42 ± 1.08 D
Volume 724.07 Å 3
Surface Area 550.37 Å 2
HOMO Energy -8.24 ± 0.55 eV
LUMO Energy -0.29 ± eV
Point Group Symmetry C1
Synonyms
  • l-779,976
  • n-[(1r,2s)-1-[[(1r,3r)-3-(aminomethyl)cyclohexyl]methylcarbamoyl]-2-(1h-indol-3-yl)propyl]-4-(2-keto-3h-benzimidazol-1-yl)piperidine-1-carboxamide
  • n-[(1r,2s)-1-[[(1r,3r)-3-(aminomethyl)cyclohexyl]methylcarbamoyl]-2-(1h-indol-3-yl)propyl]-4-(2-oxo-3h-benzimidazol-1-yl)piperidine-1-carboxamide
  • n-[(1r,2s)-1-[[[(1r,3r)-3-(aminomethyl)cyclohexyl]methylamino]-oxomethyl]-2-(1h-indol-3-yl)propyl]-4-(2-oxo-3h-benzimidazol-1-yl)-1-piperidinecarboxamide
  • n-[(2r,3s)-1-[[(1r,3r)-3-(aminomethyl)cyclohexyl]methylamino]-3-(1h-indol-3-yl)-1-oxo-butan-2-yl]-4-(2-oxo-3h-benzimidazol-1-yl)piperidine-1-carboxamide
  • n-[(2r,3s)-1-[[(1r,3r)-3-(aminomethyl)cyclohexyl]methylamino]-3-(1h-indol-3-yl)-1-oxobutan-2-yl]-4-(2-oxo-3h-benzimidazol-1-yl)piperidine-1-carboxamide
InChIKey DDVPVAOEMZRZQU-JONNCTARSA-N
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