ChemSpider 2D Image | N-((3S,4S)-5-[(4-BROMOBENZYL)OXY]-3-HYDROXY-4-{[N-(PYRIDIN-2-YLCARBONYL)-L-VALYL]AMINO}PENTANOYL)-L-ALANYL-L-LEUCINAMIDE | C32H45BrN6O7

N-((3S,4S)-5-[(4-BROMOBENZYL)OXY]-3-HYDROXY-4-{[N-(PYRIDIN-2-YLCARBONYL)-L-VALYL]AMINO}PENTANOYL)-L-ALANYL-L-LEUCINAMIDE

  • Molecular FormulaC32H45BrN6O7
  • Average mass705.640 Da
  • Monoisotopic mass704.253296 Da
  • ChemSpider ID5021687
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

N-((3S,4S)-5-[(4-BROMOBENZYL)OXY]-3-HYDROXY-4-{[N-(PYRIDIN-2-YLCARBONYL)-L-VALYL]AMINO}PENTANOYL)-L-ALANYL-L-LEUCINAMIDE
N-[(2S)-1-({(2S,3S)-5-{[(2S)-1-{[(2S)-1-Amino-4-methyl-1-oxo-2-pentanyl]amino}-1-oxo-2-propanyl]amino}-1-[(4-brombenzyl)oxy]-3-hydroxy-5-oxo-2-pentanyl}amino)-3-methyl-1-oxo-2-butanyl]-2-pyridincarbox amid [German] [ACD/IUPAC Name]
N-[(2S)-1-({(2S,3S)-5-{[(2S)-1-{[(2S)-1-Amino-4-methyl-1-oxo-2-pentanyl]amino}-1-oxo-2-propanyl]amino}-1-[(4-bromobenzyl)oxy]-3-hydroxy-5-oxo-2-pentanyl}amino)-3-methyl-1-oxo-2-butanyl]-2-pyridinecarb oxamide [ACD/IUPAC Name]
N-[(2S)-1-({(2S,3S)-5-{[(2S)-1-{[(2S)-1-Amino-4-méthyl-1-oxo-2-pentanyl]amino}-1-oxo-2-propanyl]amino}-1-[(4-bromobenzyl)oxy]-3-hydroxy-5-oxo-2-pentanyl}amino)-3-méthyl-1-oxo-2-butanyl]-2-pyridinecarb oxamide [French] [ACD/IUPAC Name]
N-((3s,4s)-5-[(4-Bromobenzyl)oxy]-3-Hydroxy-4-{[n-(Pyridin-2-Ylcarbonyl)-L-Valyl]amino} Pentanoyl)-L-Alanyl-L-Leucinamide
Statine-like inhibitor 16
TIT

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1054.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 161.6±3.0 kJ/mol
Flash Point: 591.2±34.3 °C
Index of Refraction: 1.566
Molar Refractivity: 175.6±0.3 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.80
ACD/KOC (pH 5.5): 203.40
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.81
ACD/KOC (pH 7.4): 203.59
Polar Surface Area: 202 Å2
Polarizability: 69.6±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 538.6±3.0 cm3

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