ChemSpider 2D Image | tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)[(1-methyl-1H-imidazol-4-yl)sulfonyl]amino}methyl)piperidine-1-carboxylate | C29H40N8O4S

tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)[(1-methyl-1H-imidazol-4-yl)sulfonyl]amino}methyl)piperidine-1-carboxylate

  • Molecular FormulaC29H40N8O4S
  • Average mass596.744 Da
  • Monoisotopic mass596.289307 Da
  • ChemSpider ID17244804

More details:

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

1-Piperidinecarboxylic acid, 4-[[[2-[(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino]ethyl][(1-methyl-1H-imidazol-4-yl)sulfonyl]amino]methyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)[(1-methyl-1H-imidazol-4-yl)sulfonyl]amino}methyl)-1-piperidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-4-({(2-{(4-cyanphenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)[(1-methyl-1H-imidazol-4-yl)sulfonyl]amino}methyl)-1-piperidincarboxylat [German] [ACD/IUPAC Name]
4-({(2-{(4-Cyanophényl)[(1-méthyl-1H-imidazol-5-yl)méthyl]amino}éthyl)[(1-méthyl-1H-imidazol-4-yl)sulfonyl]amino}méthyl)-1-pipéridinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)[(1-methyl-1H-imidazol-4-yl)sulfonyl]amino}methyl)piperidine-1-carboxylate
4-{[{2-[(4-cyanophenyl)-(3-methyl-3H-imidazol-4-ylmethyl)-amino]ethyl}(1-methyl-1H-imidazole-4-sulfonyl)amino]methyl}-piperidine-1-carboxylic acid tert-butyl ester
ED4
ethylenediamine scaffold, 4
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL385072/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 856.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 124.4±3.0 kJ/mol
Flash Point: 471.6±37.1 °C
Index of Refraction: 1.622
Molar Refractivity: 165.4±0.5 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 7.30
ACD/KOC (pH 5.5): 67.67
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 89.37
ACD/KOC (pH 7.4): 828.42
Polar Surface Area: 138 Å2
Polarizability: 65.6±0.5 10-24cm3
Surface Tension: 51.0±7.0 dyne/cm
Molar Volume: 469.7±7.0 cm3

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