N-[(1R)-2-{(2S)-2-[(4-Carbamimidoylbenzyl)Carbamoyl]-1-Azetidinyl}-1-Cyclohexyl-2-Oxoethyl]Glycine

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Properties Simple | Detailed

Formula C22H31N5O4
IUPAC Name 2-[[(1r)-2-[(2s)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxo-ethyl]amino]acetic acid
Molecular Mass 429.513 g·mol−1
Heat of Formation -638.0 ± 16.7 kJ·mol−1
Dipole Moment 5.63 ± 1.08 D
Volume 533.9 Å 3
Surface Area 409.23 Å 2
HOMO Energy -9.50 ± 0.55 eV
LUMO Energy -0.19 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[[(1r)-2-[(2s)-2-[(4-amidinobenzyl)carbamoyl]azetidin-1-yl]-1-cyclohexyl-2-keto-ethyl]amino]acetic acid
  • 2-[[(1r)-2-[(2s)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxo-ethyl]amino]acetic acid
  • 2-[[(1r)-2-[(2s)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxo-ethyl]amino]ethanoic acid
  • 2-[[(1r)-2-[(2s)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetic acid
  • 2-[[(1r)-2-[(2s)-2-[[(4-carbamimidoylphenyl)methylamino]-oxomethyl]-1-azetidinyl]-1-cyclohexyl-2-oxoethyl]amino]acetic acid
  • [((1r)-2-{(2s)-2-[({4-[amino(imino)methyl]benzyl}amino)carbonyl]azetidinyl}-1-cyclohexyl-2-oxoethyl)amino]acetic acid
  • glycine, n-((1r)-2-((2s)-2-((((4-(aminoiminomethyl)phenyl)methyl)amino)carbonyl)-1-azetidinyl)-1-cyclohexyl-2-oxoethyl)-
  • glycine, n-(2-(2-((((4-(aminoiminomethyl)phenyl)methyl)amino)carbonyl)-1-azetidinyl)-1-cyclohexyl-2-oxoethyl)-, (s-(r*,s*))-
  • h-319/68
  • mel
  • melagatran
  • melagatran (astra-zeneca)
  • melagatran astrazeneca
  • n-((r)-(((2s)-2-((-p-amidobenzyl)carbamoyl)-1-azetidinyl)carbonyl)cyclohexylmethyl)glycine
CAS Number(s)
  • 159776-70-2
InChIKey DKWNMCUOEDMMIN-PKOBYXMFSA-N
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