ChemSpider 2D Image | (2S,2'S)-N,N'-[(2S,3S,4S,5S)-1-Cyclohexyl-3,4-dihydroxy-6-phenyl-2,5-hexanediyl]bis(3-methyl-2-{[methyl(2-pyridinylmethyl)carbamoyl]amino}butanamide) | C44H64N8O6

(2S,2'S)-N,N'-[(2S,3S,4S,5S)-1-Cyclohexyl-3,4-dihydroxy-6-phenyl-2,5-hexanediyl]bis(3-methyl-2-{[methyl(2-pyridinylmethyl)carbamoyl]amino}butanamide)

  • Molecular FormulaC44H64N8O6
  • Average mass801.029 Da
  • Monoisotopic mass800.494873 Da
  • ChemSpider ID13085323

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S,2'S)-N,N'-[(2S,3S,4S,5S)-1-Cyclohexyl-3,4-dihydroxy-6-phenyl-2,5-hexandiyl]bis(3-methyl-2-{[methyl(2-pyridinylmethyl)carbamoyl]amino}butanamid) [German] [ACD/IUPAC Name]
(2S,2'S)-N,N'-[(2S,3S,4S,5S)-1-Cyclohexyl-3,4-dihydroxy-6-phenyl-2,5-hexanediyl]bis(3-methyl-2-{[methyl(2-pyridinylmethyl)carbamoyl]amino}butanamide) [ACD/IUPAC Name]
(2S,2'S)-N,N'-[(2S,3S,4S,5S)-1-Cyclohexyl-3,4-dihydroxy-6-phényl-2,5-hexanediyl]bis(3-méthyl-2-{[méthyl(2-pyridinylméthyl)carbamoyl]amino}butanamide) [French] [ACD/IUPAC Name]
(2S,2'S)-N,N'-[(2S,3S,4S,5S)-1-cyclohexyl-3,4-dihydroxy-6-phenylhexane-2,5-diyl]bis(3-methyl-2-{[methyl(pyridin-2-ylmethyl)carbamoyl]amino}butanamide) (non-preferred name)
(2s,2's)-N,N'-[(2s,3s,4s,5s)-1-Cyclohexyl-3,4-Dihydroxy-6-Phenylhexane-2,5-Diyl]bis[3-Methyl-2-({[methyl(Pyridin-2-Ylmethyl)amino]carbonyl}amino)butanamide]
L-Mannitol, 1-cyclohexyl-1,2,5,6-tetradeoxy-2,5-bis[[(2S)-3-methyl-2-[[[methyl(2-pyridinylmethyl)amino]carbonyl]amino]-1-oxobutyl]amino]-6-phenyl- [ACD/Index Name]
(2S,3S,4S,5S)-2,5-bis[N-[N-[[N-methyl-N-(2-pyridinylmethyl)amino]carbonyl]valinyl] amino]-6-cyclohexyl-1-phenylhexane-3,4-diol
AI
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL407875/
Inhibitor PC

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1081.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 166.3±3.0 kJ/mol
Flash Point: 608.1±34.3 °C
Index of Refraction: 1.574
Molar Refractivity: 224.0±0.3 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 576.52
ACD/KOC (pH 5.5): 2932.76
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 862.13
ACD/KOC (pH 7.4): 4385.62
Polar Surface Area: 189 Å2
Polarizability: 88.8±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 679.0±3.0 cm3

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