ChemSpider 2D Image | Ibodutant | C37H48N4O4S

Ibodutant

  • Molecular FormulaC37H48N4O4S
  • Average mass644.866 Da
  • Monoisotopic mass644.339600 Da
  • ChemSpider ID9702281
  • 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, 6-methyl-N-[1-[[[(1R)-2-oxo-1-(phenylmethyl)-2-[[[1-[(tetrahydro-2H-pyran-4-yl)methyl]-4-piperidinyl]methyl]amino]ethyl]amino]carbonyl]cyclopentyl]- [ACD/Index Name]
Ibodutant [French] [INN]
Ibodutant [Spanish] [INN]
Ibodutantum [Latin] [INN]
Nα-[(1-{[(6-Methyl-1-benzothiophen-2-yl)carbonyl]amino}cyclopentyl)carbonyl]-N-{[1-(tetrahydro-2H-pyran-4-ylmethyl)-4-piperidinyl]methyl}-D-phenylalaninamid [German] [ACD/IUPAC Name]
Nα-[(1-{[(6-Methyl-1-benzothiophen-2-yl)carbonyl]amino}cyclopentyl)carbonyl]-N-{[1-(tetrahydro-2H-pyran-4-ylmethyl)-4-piperidinyl]methyl}-D-phenylalaninamide [ACD/IUPAC Name]
Nα-[(1-{[(6-Méthyl-1-benzothiophén-2-yl)carbonyl]amino}cyclopentyl)carbonyl]-N-{[1-(tétrahydro-2H-pyran-4-ylméthyl)-4-pipéridinyl]méthyl}-D-phénylalaninamide [French] [ACD/IUPAC Name]
Nα-[(1-{[(6-methyl-1-benzothiophen-2-yl)carbonyl]amino}cyclopentyl)carbonyl]-N-{[1-(tetrahydro-2H-pyran-4-ylmethyl)piperidin-4-yl]methyl}-D-phenylalaninamide
522664-63-7 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 921.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.1±3.0 kJ/mol
Flash Point: 511.3±34.3 °C
Index of Refraction: 1.633
Molar Refractivity: 184.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 6.42
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 8.69
ACD/KOC (pH 5.5): 23.36
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 176.52
ACD/KOC (pH 7.4): 474.47
Polar Surface Area: 128 Å2
Polarizability: 73.1±0.5 10-24cm3
Surface Tension: 59.7±5.0 dyne/cm
Molar Volume: 516.5±5.0 cm3

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