2-{2-[(4-Carbamimidoylphenyl)Carbamoyl]-6-Methoxy-3-Pyridinyl}-5-{[(2S)-1-Hydroxy-3,3-Dimethyl-2-Butanyl]Carbamoyl}Benzoic Acid

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Properties Simple | Detailed

Formula C28H31N5O6
IUPAC Name 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridyl]-5-[[(1s)-1-(hydroxymethyl)-2,2-dimethyl-propyl]carbamoyl]benzoic acid
Molecular Mass 533.576 g·mol−1
Heat of Formation -774.6 ± 16.7 kJ·mol−1
Dipole Moment 2.51 ± 1.08 D
Volume 632.32 Å 3
Surface Area 524.2 Å 2
HOMO Energy -8.98 ± 0.55 eV
LUMO Energy -1.08 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[2-[(4-amidinophenyl)carbamoyl]-6-methoxy-3-pyridyl]-5-[[(1s)-2,2-dimethyl-1-methylol-propyl]carbamoyl]benzoic acid
  • 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridyl]-5-[[(1s)-1-(hydroxymethyl)-2,2-dimethyl-propyl]carbamoyl]benzoic acid
  • 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-pyridin-3-yl]-5-[[(2s)-1-hydroxy-3,3-dimethyl-butan-2-yl]carbamoyl]benzoic acid
  • 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxypyridin-3-yl]-5-[[(2s)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid
  • 2-[2-[[(4-carbamimidoylphenyl)amino]-oxomethyl]-6-methoxy-3-pyridyl]-5-[[[(1s)-1-(hydroxymethyl)-2,2-dimethylpropyl]amino]-oxomethyl]benzoic acid
InChIKey KPACBFJTZSMBKD-OAQYLSRUSA-N
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