ChemSpider 2D Image | N-(2-{[(2R)-3-(2-Allylphenoxy)-2-hydroxypropyl]amino}ethyl)-6-{[(4-{(E)-2-[(2Z)-2-{[1-(difluoroboryl)-5-(2-thienyl)-1H-pyrrol-2-yl]methylene}-2H-pyrrol-5-yl]vinyl}phenoxy)acetyl]amino}hexanamide | C43H48BF2N5O5S

N-(2-{[(2R)-3-(2-Allylphenoxy)-2-hydroxypropyl]amino}ethyl)-6-{[(4-{(E)-2-[(2Z)-2-{[1-(difluoroboryl)-5-(2-thienyl)-1H-pyrrol-2-yl]methylene}-2H-pyrrol-5-yl]vinyl}phenoxy)acetyl]amino}hexanamide

  • Molecular FormulaC43H48BF2N5O5S
  • Average mass795.745 Da
  • Monoisotopic mass795.343750 Da
  • ChemSpider ID9789531

  • 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

Hexanamide, 6-[[2-[4-[(E)-2-[(2Z)-2-[[1-(difluoroboryl)-5-(2-thienyl)-1H-pyrrol-2-yl]methylene]-2H-pyrrol-5-yl]ethenyl]phenoxy]acetyl]amino]-N-[2-[[(2R)-2-hydroxy-3-[2-(2-propen-1-yl)phenoxy]propyl]am ino]ethyl]- [ACD/Index Name]
N-(2-{[(2R)-3-(2-Allylphenoxy)-2-hydroxypropyl]amino}ethyl)-6-{[(4-{(E)-2-[(2Z)-2-{[1-(difluorboryl)-5-(2-thienyl)-1H-pyrrol-2-yl]methylen}-2H-pyrrol-5-yl]vinyl}phenoxy)acetyl]amino}hexanamid [German] [ACD/IUPAC Name]
N-(2-{[(2R)-3-(2-Allylphenoxy)-2-hydroxypropyl]amino}ethyl)-6-{[(4-{(E)-2-[(2Z)-2-{[1-(difluoroboryl)-5-(2-thienyl)-1H-pyrrol-2-yl]methylene}-2H-pyrrol-5-yl]vinyl}phenoxy)acetyl]amino}hexanamide [ACD/IUPAC Name]
N-(2-{[(2R)-3-(2-Allylphénoxy)-2-hydroxypropyl]amino}éthyl)-6-{[2-(4-{(E)-2-[(2Z)-2-{[1-(difluoroboryl)-5-(2-thiényl)-1H-pyrrol-2-yl]méthylène}-2H-pyrrol-5-yl]vinyl}phénoxy)acétyl]amino}hexanamide [French] [ACD/IUPAC 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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.588
Molar Refractivity: 221.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 3
ACD/LogP: 7.91
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 6.83
ACD/KOC (pH 5.5): 10.50
ACD/LogD (pH 7.4): 5.25
ACD/BCF (pH 7.4): 2743.88
ACD/KOC (pH 7.4): 4219.88
Polar Surface Area: 154 Å2
Polarizability: 87.9±0.5 10-24cm3
Surface Tension: 44.7±7.0 dyne/cm
Molar Volume: 658.9±7.0 cm3

Click to predict properties on the Chemicalize site


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