ChemSpider 2D Image | N-{2-[2-(2-Aminoethoxy)ethoxy]ethyl}-Nalpha-({1-[(1-benzothiophen-2-ylcarbonyl)amino]cyclohexyl}carbonyl)-L-phenylalaninamide | C31H40N4O5S

N-{2-[2-(2-Aminoethoxy)ethoxy]ethyl}-Nα-({1-[(1-benzothiophen-2-ylcarbonyl)amino]cyclohexyl}carbonyl)-L-phenylalaninamide

  • Molecular FormulaC31H40N4O5S
  • Average mass580.738 Da
  • Monoisotopic mass580.271912 Da
  • ChemSpider ID23296731

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Benzo[b]thiophene-2-carboxamide, N-[1-[(3S)-13-amino-1,4-dioxo-3-(phenylmethyl)-8,11-dioxa-2,5-diazatridec-1-yl]cyclohexyl]- [ACD/Index Name]
N-{2-[2-(2-Aminoethoxy)ethoxy]ethyl}-Nα-({1-[(1-benzothiophen-2-ylcarbonyl)amino]cyclohexyl}carbonyl)-L-phenylalaninamid [German] [ACD/IUPAC Name]
N-{2-[2-(2-Aminoethoxy)ethoxy]ethyl}-Nα-({1-[(1-benzothiophen-2-ylcarbonyl)amino]cyclohexyl}carbonyl)-L-phenylalaninamide [ACD/IUPAC Name]
N-{2-[2-(2-Aminoéthoxy)éthoxy]éthyl}-Nα-({1-[(1-benzothiophén-2-ylcarbonyl)amino]cyclohexyl}carbonyl)-L-phénylalaninamide [French] [ACD/IUPAC Name]
(S)-N-(1-((1-(2-(2-(2-aminoethoxy)ethoxy)ethylamino)-1-oxo-3-phenylpropan-2-yl)carbamoyl)cyclohexyl)benzo[b]thiophene-2-carboxamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 890.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 129.5±3.0 kJ/mol
Flash Point: 492.6±34.3 °C
Index of Refraction: 1.623
Molar Refractivity: 162.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.42
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 17.40
ACD/KOC (pH 7.4): 111.07
Polar Surface Area: 160 Å2
Polarizability: 64.3±0.5 10-24cm3
Surface Tension: 60.6±5.0 dyne/cm
Molar Volume: 460.2±5.0 cm3

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