ChemSpider 2D Image | Benzyl (3R)-4-{2-[(1Z)-2-acetamido-3-methoxy-3-oxo-1-propen-1-yl]-5-cyanophenoxy}-3-({[1-(4-pyridinyl)-4-piperidinyl]carbonyl}amino)butanoate | C35H37N5O7

Benzyl (3R)-4-{2-[(1Z)-2-acetamido-3-methoxy-3-oxo-1-propen-1-yl]-5-cyanophenoxy}-3-({[1-(4-pyridinyl)-4-piperidinyl]carbonyl}amino)butanoate

  • Molecular FormulaC35H37N5O7
  • Average mass639.698 Da
  • Monoisotopic mass639.269287 Da
  • ChemSpider ID9051240

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-4-{2-[(1Z)-2-Acétamido-3-méthoxy-3-oxo-1-propén-1-yl]-5-cyanophénoxy}-3-({[1-(4-pyridinyl)-4-pipéridinyl]carbonyl}amino)butanoate de benzyle [French] [ACD/IUPAC Name]
Benzyl (3R)-4-{2-[(1Z)-2-acetamido-3-methoxy-3-oxo-1-propen-1-yl]-5-cyanophenoxy}-3-({[1-(4-pyridinyl)-4-piperidinyl]carbonyl}amino)butanoate [ACD/IUPAC Name]
Benzyl-(3R)-4-{2-[(1Z)-2-acetamido-3-methoxy-3-oxo-1-propen-1-yl]-5-cyanphenoxy}-3-({[1-(4-pyridinyl)-4-piperidinyl]carbonyl}amino)butanoat [German] [ACD/IUPAC Name]
Butanoic acid, 4-[2-[(1Z)-2-(acetylamino)-3-methoxy-3-oxo-1-propen-1-yl]-5-cyanophenoxy]-3-[[[1-(4-pyridinyl)-4-piperidinyl]carbonyl]amino]-, phenylmethyl ester, (3R)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 929.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.2±3.0 kJ/mol
Flash Point: 515.6±34.3 °C
Index of Refraction: 1.621
Molar Refractivity: 171.7±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.66
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.12
Polar Surface Area: 160 Å2
Polarizability: 68.1±0.5 10-24cm3
Surface Tension: 65.4±5.0 dyne/cm
Molar Volume: 488.3±5.0 cm3

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