Found 5 results

Search term: MF = 'C_{47}H_{54}N_{6}O_{2}'
ChemSpider 2D Image | 2-{5-[(E)-{4-[(2-{[3,5-Dimethyl-4-(2-oxo-2-{[(1S)-1-phenylethyl]amino}ethyl)-1H-pyrrol-2-yl]methylene}-3,5-dimethyl-2H-pyrrol-4-yl)methyl]-3,5-dimethyl-2H-pyrrol-2-ylidene}methyl]-2,4-dimethyl-1H-pyrr ol-3-yl}-N-[(1S)-1-phenylethyl]acetamide | C47H54N6O2

2-{5-[(E)-{4-[(2-{[3,5-Dimethyl-4-(2-oxo-2-{[(1S)-1-phenylethyl]amino}ethyl)-1H-pyrrol-2-yl]methylene}-3,5-dimethyl-2H-pyrrol-4-yl)methyl]-3,5-dimethyl-2H-pyrrol-2-ylidene}methyl]-2,4-dimethyl-1H-pyrr ol-3-yl}-N-[(1S)-1-phenylethyl]acetamide

  • Molecular FormulaC47H54N6O2
  • Average mass734.971 Da
  • Monoisotopic mass734.430847 Da
  • ChemSpider ID10155313

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1H-Pyrrole-3-acetamide, 5-[(E)-[4-[[2-[[3,5-dimethyl-4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1H-pyrrol-2-yl]methylene]-3,5-dimethyl-2H-pyrrol-4-yl]methyl]-3,5-dimethyl-2H-pyrrol-2-ylidene]methyl] -2,4-dimethyl-N-[(1S)-1-phenylethyl]- [ACD/Index Name]
2-{5-[(E)-{4-[(2-{[3,5-Dimethyl-4-(2-oxo-2-{[(1S)-1-phenylethyl]amino}ethyl)-1H-pyrrol-2-yl]methylen}-3,5-dimethyl-2H-pyrrol-4-yl)methyl]-3,5-dimethyl-2H-pyrrol-2-yliden}methyl]-2,4-dimethyl-1H-pyrrol -3-yl}-N-[(1S)-1-phenylethyl]acetamid [German] [ACD/IUPAC Name]
2-{5-[(E)-{4-[(2-{[3,5-Dimethyl-4-(2-oxo-2-{[(1S)-1-phenylethyl]amino}ethyl)-1H-pyrrol-2-yl]methylene}-3,5-dimethyl-2H-pyrrol-4-yl)methyl]-3,5-dimethyl-2H-pyrrol-2-ylidene}methyl]-2,4-dimethyl-1H-pyrr ol-3-yl}-N-[(1S)-1-phenylethyl]acetamide [ACD/IUPAC Name]
2-{5-[(E)-{4-[(2-{[3,5-Diméthyl-4-(2-oxo-2-{[(1S)-1-phényléthyl]amino}éthyl)-1H-pyrrol-2-yl]méthylène}-3,5-diméthyl-2H-pyrrol-4-yl)méthyl]-3,5-diméthyl-2H-pyrrol-2-ylidène}méthyl]-2,4-diméthyl-1H-pyrr ol-3-yl}-N-[(1S)-1-phényléthyl]acétamide [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: 951.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.6±3.0 kJ/mol
Flash Point: 529.1±34.3 °C
Index of Refraction: 1.622
Molar Refractivity: 222.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 5.35
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 264.23
ACD/KOC (pH 5.5): 433.26
ACD/LogD (pH 7.4): 5.38
ACD/BCF (pH 7.4): 3973.10
ACD/KOC (pH 7.4): 6514.83
Polar Surface Area: 115 Å2
Polarizability: 88.0±0.5 10-24cm3
Surface Tension: 41.1±7.0 dyne/cm
Molar Volume: 630.1±7.0 cm3

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