(2S)-1-{(2R)-2-[3-Chloro-5-(Difluoromethoxy)Phenyl]-2-Hydroxyacetyl}-N-[4-(N'-Methoxycarbamimidoyl)Benzyl]-2-Azetidinecarboxamide

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Properties Simple | Detailed

Formula C22H23ClF2N4O5
IUPAC Name (2s)-1-[(2r)-2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxy-acetyl]-n-[[4-[(z)-n'-methoxycarbamimidoyl]phenyl]methyl]azetidine-2-carboxamide
Molecular Mass 496.892 g·mol−1
Heat of Formation -924.6 ± 16.7 kJ·mol−1
Dipole Moment 2.33 ± 1.08 D
Volume 545.79 Å 3
Surface Area 419.79 Å 2
HOMO Energy -8.87 ± 0.55 eV
LUMO Energy -0.76 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-1-[(2r)-2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxy-acetyl]-n-[4-(n'-methoxycarbamimidoyl)benzyl]azetidine-2-carboxamide
  • (2s)-1-[(2r)-2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxy-acetyl]-n-[[4-(n'-methoxycarbamimidoyl)phenyl]methyl]azetidine-2-carboxamide
  • (2s)-1-[(2r)-2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxy-ethanoyl]-n-[[4-(n'-methoxycarbamimidoyl)phenyl]methyl]azetidine-2-carboxamide
  • (2s)-1-[(2r)-2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-n-[[4-(n'-methoxycarbamimidoyl)phenyl]methyl]azetidine-2-carboxamide
InChIKey XSNMGLZVFNDDPW-ZWKOTPCHSA-N
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Elements C F H Cl O N