2-[({[6-{3-Amino-5-[(2R)-2-Butanylcarbamoyl]Phenyl}-3-(Isopropylamino)-2-Oxo-1(2H)-Pyrazinyl]Acetyl}Amino)Methyl]-5-Carbamimidoyl-N-(4-Pyridinyl)Benzamide

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Properties Simple | Detailed

Formula C34H46N10O4
IUPAC Name 3-amino-5-[5-(isopropylamino)-1-methyl-6-oxo-pyrazin-4-ium-2-id-2-yl]-n-[(1r)-1-methylpropyl]benzamide; [[4-(azanidylcarbonimidoyl)-2-(3h-pyridin-1-ium-3-id-4-ylcarbamoyl)phenyl]methylamino]methanolate
Molecular Mass 658.794 g·mol−1
Heat of Formation 75.0 ± 16.7 kJ·mol−1
Dipole Moment 24.78 ± 1.08 D
Volume 797.13 Å 3
Surface Area 669.68 Å 2
HOMO Energy -6.06 ± 0.55 eV
LUMO Energy -1.78 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[1-[2-[[4-amidino-2-(4-pyridylcarbamoyl)benzyl]amino]-2-keto-ethyl]-5-(isopropylamino)-6-keto-pyrazin-2-yl]-5-amino-n-sec-butyl-benzamide
  • 3-amino-5-[1-[2-[[4-carbamimidoyl-2-(4-pyridylcarbamoyl)phenyl]methylamino]-2-oxo-ethyl]-5-(isopropylamino)-6-oxo-pyrazin-2-yl]-n-sec-butyl-benzamide
  • 3-amino-5-[1-[2-[[4-carbamimidoyl-2-[oxo-(4-pyridylamino)methyl]phenyl]methylamino]-2-oxoethyl]-5-(isopropylamino)-6-oxo-2-pyrazinyl]-n-sec-butylbenzamide
  • 3-amino-n-[(2r)-butan-2-yl]-5-[1-[2-[[4-carbamimidoyl-2-(pyridin-4-ylcarbamoyl)phenyl]methylamino]-2-oxo-ethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzamide
  • 5-[amino(imino)methyl]-2-[({[6-[3-amino-5-({[(1r)-1-methylpropyl]amino}carbonyl)phenyl]-3-(isopropylamino)-2-oxopyrazin-1(2h)-yl]acetyl}amino)methyl]-n-pyridin-4-ylbenzamide
  • py3
InChIKey HLQIVSDFLBJBKY-HXUWFJFHSA-N
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