ChemSpider 2D Image | 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 | C34H40N10O4

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

  • Molecular FormulaC34H40N10O4
  • Average mass652.746 Da
  • Monoisotopic mass652.323425 Da
  • ChemSpider ID4534978
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1(2H)-Pyrazineacetamide, N-[[4-[(Z)-aminoiminomethyl]-2-[(4-pyridinylamino)carbonyl]phenyl]methyl]-6-[3-amino-5-[[[(1R)-1-methylpropyl]amino]carbonyl]phenyl]-3-[(1-methylethyl)amino]-2-oxo- [ACD/Index Name]
2-[({[6-{3-Amino-5-[(2R)-2-butanylcarbamoyl]phenyl}-3-(isopropylamino)-2-oxo-1(2H)-pyrazinyl]acetyl}amino)methyl]-5-carbamimidoyl-N-(4-pyridinyl)benzamid [German] [ACD/IUPAC Name]
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 [ACD/IUPAC Name]
2-[({[6-{3-amino-5-[(2R)-butan-2-ylcarbamoyl]phenyl}-2-oxo-3-(propan-2-ylamino)pyrazin-1(2H)-yl]acetyl}amino)methyl]-5-carbamimidoyl-N-(pyridin-4-yl)benzamide
2-[({2-[6-{3-Amino-5-[(2R)-2-butanylcarbamoyl]phényl}-3-(isopropylamino)-2-oxo-1(2H)-pyrazinyl]acétyl}amino)méthyl]-5-carbamimidoyl-N-(4-pyridinyl)benzamide [French] [ACD/IUPAC Name]
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
3-amino-N-[(2R)-butan-2-yl]-5-(1-{[({4-carbamimidoyl-2-[(pyridin-4-yl)carbamoyl]phenyl}methyl)carbamoyl]methyl}-6-oxo-5-(propan-2-ylamino)-1,6-dihydropyrazin-2-yl)benzamide
CHEMBL372240
PY3

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.673
Molar Refractivity: 179.7±0.5 cm3
#H bond acceptors: 14
#H bond donors: 9
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 0.59
ACD/LogD (pH 5.5): -1.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 221 Å2
Polarizability: 71.3±0.5 10-24cm3
Surface Tension: 56.5±7.0 dyne/cm
Molar Volume: 479.5±7.0 cm3

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