ChemSpider 2D Image | Nalpha-({1-[(1-Benzothiophen-2-ylcarbonyl)amino]cyclopentyl}carbonyl)-N-{3-oxo-3-[4-(tetrahydro-2H-pyran-4-yl)-1-piperazinyl]propyl}-D-phenylalaninamide | C36H45N5O5S

Nα-({1-[(1-Benzothiophen-2-ylcarbonyl)amino]cyclopentyl}carbonyl)-N-{3-oxo-3-[4-(tetrahydro-2H-pyran-4-yl)-1-piperazinyl]propyl}-D-phenylalaninamide

  • Molecular FormulaC36H45N5O5S
  • Average mass659.838 Da
  • Monoisotopic mass659.314148 Da
  • ChemSpider ID23289287

  • 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-[[[(1R)-2-oxo-2-[[3-oxo-3-[4-(tetrahydro-2H-pyran-4-yl)-1-piperazinyl]propyl]amino]-1-(phenylmethyl)ethyl]amino]carbonyl]cyclopentyl]- [ACD/Index Name]
Nα-({1-[(1-Benzothiophen-2-ylcarbonyl)amino]cyclopentyl}carbonyl)-N-{3-oxo-3-[4-(tetrahydro-2H-pyran-4-yl)-1-piperazinyl]propyl}-D-phenylalaninamid [German] [ACD/IUPAC Name]
Nα-({1-[(1-Benzothiophen-2-ylcarbonyl)amino]cyclopentyl}carbonyl)-N-{3-oxo-3-[4-(tetrahydro-2H-pyran-4-yl)-1-piperazinyl]propyl}-D-phenylalaninamide [ACD/IUPAC Name]
Nα-({1-[(1-Benzothiophén-2-ylcarbonyl)amino]cyclopentyl}carbonyl)-N-{3-oxo-3-[4-(tétrahydro-2H-pyran-4-yl)-1-pipérazinyl]propyl}-D-phénylalaninamide [French] [ACD/IUPAC Name]
Nα-({1-[(1-benzothiophen-2-ylcarbonyl)amino]cyclopentyl}carbonyl)-N-{3-oxo-3-[4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]propyl}-D-phenylalaninamide
benzo[b]thiophene-2-carboxylic acid [1-(1-(R)-{3-oxo-3-[4-(tetrahydro-pyran-4-yl)-piperazin-1-yl]-propylcarbamoyl}-2-phenyl-ethylcarbamoyl)-cyclopentyl]-amide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL394607/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 984.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 143.7±3.0 kJ/mol
Flash Point: 549.4±34.3 °C
Index of Refraction: 1.651
Molar Refractivity: 183.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 6.22
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 431.00
ACD/KOC (pH 5.5): 1886.74
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1428.89
ACD/KOC (pH 7.4): 6255.15
Polar Surface Area: 148 Å2
Polarizability: 72.9±0.5 10-24cm3
Surface Tension: 65.4±5.0 dyne/cm
Molar Volume: 503.2±5.0 cm3

Click to predict properties on the Chemicalize site


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