ChemSpider 2D Image | N-[(2S)-1-{[5-(Butylamino)-3-hydroxy-5-oxo-1-{[4-(3-thienyl)benzyl]oxy}-2-pentanyl]amino}-3-methyl-1-oxo-2-butanyl]-2-pyridinecarboxamide | C31H40N4O5S

N-[(2S)-1-{[5-(Butylamino)-3-hydroxy-5-oxo-1-{[4-(3-thienyl)benzyl]oxy}-2-pentanyl]amino}-3-methyl-1-oxo-2-butanyl]-2-pyridinecarboxamide

  • Molecular FormulaC31H40N4O5S
  • Average mass580.738 Da
  • Monoisotopic mass580.271912 Da
  • ChemSpider ID23354976

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

N-[(2S)-1-{[5-(Butylamino)-3-hydroxy-5-oxo-1-{[4-(3-thienyl)benzyl]oxy}-2-pentanyl]amino}-3-methyl-1-oxo-2-butanyl]-2-pyridincarboxamid [German] [ACD/IUPAC Name]
N-[(2S)-1-{[5-(Butylamino)-3-hydroxy-5-oxo-1-{[4-(3-thienyl)benzyl]oxy}-2-pentanyl]amino}-3-methyl-1-oxo-2-butanyl]-2-pyridinecarboxamide [ACD/IUPAC Name]
N-[(2S)-1-{[5-(Butylamino)-3-hydroxy-5-oxo-1-{[4-(3-thiényl)benzyl]oxy}-2-pentanyl]amino}-3-méthyl-1-oxo-2-butanyl]-2-pyridinecarboxamide [French] [ACD/IUPAC Name]
N-[(2S)-1-{[5-(Butylamino)-3-hydroxy-5-oxo-1-{[4-(3-thienyl)benzyl]oxy}pentan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide (non-preferred name)

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

Density: 1.2±0.1 g/cm3
Boiling Point: 891.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.8±3.0 kJ/mol
Flash Point: 493.1±34.3 °C
Index of Refraction: 1.574
Molar Refractivity: 160.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 426.40
ACD/KOC (pH 5.5): 2653.67
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 427.01
ACD/KOC (pH 7.4): 2657.48
Polar Surface Area: 158 Å2
Polarizability: 63.7±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 486.8±3.0 cm3

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