ChemSpider 2D Image | (2S)-1-{[(2R)-1-{[(2S,3R)-1-Cyclohexyl-3-hydroxy-4-(4-pyridinyloxy)-2-butanyl]amino}-3-(methylsulfanyl)-1-oxo-2-propanyl]amino}-1-oxo-3-phenyl-2-propanyl 4-amino-1-piperidinecarboxylate | C34H49N5O6S

(2S)-1-{[(2R)-1-{[(2S,3R)-1-Cyclohexyl-3-hydroxy-4-(4-pyridinyloxy)-2-butanyl]amino}-3-(methylsulfanyl)-1-oxo-2-propanyl]amino}-1-oxo-3-phenyl-2-propanyl 4-amino-1-piperidinecarboxylate

  • Molecular FormulaC34H49N5O6S
  • Average mass655.848 Da
  • Monoisotopic mass655.340332 Da
  • ChemSpider ID4450921

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S)-1-{[(2R)-1-{[(2S,3R)-1-Cyclohexyl-3-hydroxy-4-(4-pyridinyloxy)-2-butanyl]amino}-3-(methylsulfanyl)-1-oxo-2-propanyl]amino}-1-oxo-3-phenyl-2-propanyl 4-amino-1-piperidinecarboxylate [ACD/IUPAC Name]
(2S)-1-{[(2R)-1-{[(2S,3R)-1-Cyclohexyl-3-hydroxy-4-(4-pyridinyloxy)-2-butanyl]amino}-3-(methylsulfanyl)-1-oxo-2-propanyl]amino}-1-oxo-3-phenyl-2-propanyl-4-amino-1-piperidincarboxylat [German] [ACD/IUPAC Name]
(2S)-1-{[(2R)-1-{[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(pyridin-4-yloxy)butan-2-yl]amino}-3-(methylsulfanyl)-1-oxopropan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl 4-aminopiperidine-1-carboxylate
1-Piperidinecarboxylic acid, 4-amino-, (1S)-2-[[(1R)-2-[[(1S,2R)-1-(cyclohexylmethyl)-2-hydroxy-3-(4-pyridinyloxy)propyl]amino]-1-[(methylthio)methyl]-2-oxoethyl]amino]-2-oxo-1-(phenylmethyl)ethyl est er [ACD/Index Name]
1-piperidinecarboxylic acid, 4-amino-, (1S)-2-[[(1R)-2-[[(1S,2R)-1-(cyclohexylmethyl)-2-hydroxy-3-(4-pyridinyloxy)propyl]amino]-1-[(methylthio)methyl]-2-oxoethyl]amino]-2-oxo-1-(phenylmethyl)ethyl ester
4-Amino-1-pipéridinecarboxylate de (2S)-1-{[(2R)-1-{[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(4-pyridinyloxy)-2-butanyl]amino}-3-(méthylsulfanyl)-1-oxo-2-propanyl]amino}-1-oxo-3-phényl-2-propanyle [French] [ACD/IUPAC Name]
4-Amino-piperidine-1-carboxylic acid 1-{1-[1-cyclohexylmethyl-2-hydroxy-3-(pyridin-4-yloxy)-propylcarbamoyl]-2-methylsulfanyl-ethylcarbamoyl}-2-phenyl-ethyl ester
M90
MRM-HFA-CYM-PCH

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

Density: 1.2±0.1 g/cm3
Boiling Point: 906.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.0±3.0 kJ/mol
Flash Point: 501.9±34.3 °C
Index of Refraction: 1.579
Molar Refractivity: 178.6±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 4.72
ACD/LogD (pH 5.5): -0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 1.69
ACD/KOC (pH 7.4): 12.09
Polar Surface Area: 181 Å2
Polarizability: 70.8±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 537.4±3.0 cm3

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