ChemSpider 2D Image | 3-{2-[(5-Aminopentyl)amino]-2-oxoethoxy}-5-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}phenyl phenylmethanesulfonate | C29H34FN3O6S

3-{2-[(5-Aminopentyl)amino]-2-oxoethoxy}-5-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}phenyl phenylmethanesulfonate

  • Molecular FormulaC29H34FN3O6S
  • Average mass571.660 Da
  • Monoisotopic mass571.215210 Da
  • ChemSpider ID395469

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

3-{2-[(5-AMINOPENTYL)AMINO]-2-OXOETHOXY}-5-({[1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)PHENYL PHENYLMETHANESULFONATE
3-{2-[(5-Aminopentyl)amino]-2-oxoethoxy}-5-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}phenyl phenylmethanesulfonate [ACD/IUPAC Name]
3-{2-[(5-Aminopentyl)amino]-2-oxoethoxy}-5-{[(1R)-1-(4-fluorphenyl)ethyl]carbamoyl}phenyl-phenylmethansulfonat [German] [ACD/IUPAC Name]
Benzenemethanesulfonic acid, 3-[2-[(5-aminopentyl)amino]-2-oxoethoxy]-5-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]carbonyl]phenyl ester [ACD/Index Name]
Phénylméthanesulfonate de 3-{2-[(5-aminopentyl)amino]-2-oxoéthoxy}-5-{[(1R)-1-(4-fluorophényl)éthyl]carbamoyl}phényle [French] [ACD/IUPAC Name]
3-{[(5-AMINOPENTYL)CARBAMOYL]METHOXY}-5-{[(1R)-1-(4-FLUOROPHENYL)ETHYL]CARBAMOYL}PHENYL PHENYLMETHANESULFONATE
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL426717/
L-124,671

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

Density: 1.3±0.1 g/cm3
Boiling Point: 794.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.5±3.0 kJ/mol
Flash Point: 434.2±32.9 °C
Index of Refraction: 1.584
Molar Refractivity: 150.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 3.10
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.49
Polar Surface Area: 145 Å2
Polarizability: 59.7±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 450.3±3.0 cm3

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