Inogatran

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Formula C21H38N6O4
IUPAC Name 2-[[(1r)-1-(cyclohexylmethyl)-2-[(2s)-2-(3-guanidinopropylcarbamoyl)-1-piperidyl]-2-oxo-ethyl]amino]acetic acid
Molecular Mass 438.564 g·mol−1
Heat of Formation -886.1 ± 16.7 kJ·mol−1
Dipole Moment 4.92 ± 1.08 D
Volume 553.86 Å 3
Surface Area 410.77 Å 2
HOMO Energy -8.95 ± 0.55 eV
LUMO Energy 0.39 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[[(1r)-1-(cyclohexylmethyl)-2-[(2s)-2-(3-guanidinopropylcarbamoyl)-1-piperidyl]-2-keto-ethyl]amino]acetic acid
  • 2-[[(1r)-1-(cyclohexylmethyl)-2-[(2s)-2-(3-guanidinopropylcarbamoyl)-1-piperidyl]-2-oxo-ethyl]amino]acetic acid
  • 2-[[(1r)-1-(cyclohexylmethyl)-2-[(2s)-2-[(3-guanidinopropylamino)-oxomethyl]-1-piperidinyl]-2-oxoethyl]amino]acetic acid
  • 2-[[(2r)-3-cyclohexyl-1-[(2s)-2-[3-(diaminomethylideneamino)propylcarbamoyl]piperidin-1-yl]-1-oxo-propan-2-yl]amino]ethanoic acid
  • 2-[[(2r)-3-cyclohexyl-1-[(2s)-2-[3-(diaminomethylideneamino)propylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]acetic acid
  • {[(1r)-2-((2s)-2-{[(3-{[amino(imino)methyl]amino}propyl)amino]carbonyl}piperidinyl)-1-(cyclohexylmethyl)-2-oxoethyl]amino}acetic acid
CAS Number(s)
  • 155415-08-0
InChIKey CDPROXZBMHOBTQ-SJORKVTESA-N
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