ChemSpider 2D Image | N-[(1r)-1-{[(1s,2s)-1-Benzyl-3-{(2r,4s)-2-(Tert-Butylcarbamoyl)-4-[(Pyridin-3-Ylmethyl)sulfanyl]piperidin-1-Yl}-2-Hydroxypropyl]carbamoyl}-2-Methylpropyl]quinoline-2-Carboxamide | C41H52N6O4S

N-[(1r)-1-{[(1s,2s)-1-Benzyl-3-{(2r,4s)-2-(Tert-Butylcarbamoyl)-4-[(Pyridin-3-Ylmethyl)sulfanyl]piperidin-1-Yl}-2-Hydroxypropyl]carbamoyl}-2-Methylpropyl]quinoline-2-Carboxamide

  • Molecular FormulaC41H52N6O4S
  • Average mass724.954 Da
  • Monoisotopic mass724.377075 Da
  • ChemSpider ID393670

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-Quinolinecarboxamide, N-[(1S)-1-[[[(1S,2R)-3-[(2S,4R)-2-[[(1,1-dimethylethyl)amino]carbonyl]-4-[(3-pyridinylmethyl)thio]-1-piperidinyl]-2-hydroxy-1-(phenylmethyl)propyl]amino]carbonyl]-2-methylpropy l]- [ACD/Index Name]
N-[(1r)-1-{[(1s,2s)-1-Benzyl-3-{(2r,4s)-2-(Tert-Butylcarbamoyl)-4-[(Pyridin-3-Ylmethyl)sulfanyl]piperidin-1-Yl}-2-Hydroxypropyl]carbamoyl}-2-Methylpropyl]quinoline-2-Carboxamide
N-[(2S)-1-{[(2S,3R)-3-Hydroxy-4-{(2S,4R)-2-[(2-methyl-2-propanyl)carbamoyl]-4-[(3-pyridinylmethyl)sulfanyl]-1-piperidinyl}-1-phenyl-2-butanyl]amino}-3-methyl-1-oxo-2-butanyl]-2-chinolincarboxamid [German] [ACD/IUPAC Name]
N-[(2S)-1-{[(2S,3R)-3-Hydroxy-4-{(2S,4R)-2-[(2-méthyl-2-propanyl)carbamoyl]-4-[(3-pyridinylméthyl)sulfanyl]-1-pipéridinyl}-1-phényl-2-butanyl]amino}-3-méthyl-1-oxo-2-butanyl]-2-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-[(2S)-1-{[(2S,3R)-3-Hydroxy-4-{(2S,4R)-2-[(2-methyl-2-propanyl)carbamoyl]-4-[(3-pyridinylmethyl)sulfanyl]-1-piperidinyl}-1-phenyl-2-butanyl]amino}-3-methyl-1-oxo-2-butanyl]-2-quinolinecarboxamide [ACD/IUPAC Name]
(2S,4R)-N-TERT-BUTYL-1-[(2R,3S)-2-HYDROXY-3-[(2S)-3-METHYL-2-(QUINOLIN-2-YLFORMAMIDO)BUTANAMIDO]-4-PHENYLBUTYL]-4-[(PYRIDIN-3-YLMETHYL)SULFANYL]PIPERIDINE-2-CARBOXAMIDE
0PO
154612-31-4 [RN]
2-Quinolinecarboxamide, N-((1S)-1-((((1S,2R)-3-((2S,4R)-2-(((1,1-dimethylethyl)amino)carbonyl)-4-((3-pyridinylmethyl)thio)-1-piperidinyl)-2-hydroxy-1-(phenylmethyl)propyl)amino)carbonyl)-2-methylpropyl)-
2-Quinolinecarboxamide, N-[(1S)-1-[[[(1S,2R)-3-[(2S,4R)-2-[[(1,1-dimethylethyl)amino]carbonyl]-4-[(3-pyridinylmethyl)thio]-1-piperidinyl]-2-hydroxy-1-(phenylmethyl)propyl]amino]carbonyl]-2-methylpropy
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS028471 [DBID]
AIDS-028471 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 994.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 151.9±3.0 kJ/mol
Flash Point: 555.2±34.3 °C
Index of Refraction: 1.637
Molar Refractivity: 209.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 794.22
ACD/KOC (pH 5.5): 2466.55
ACD/LogD (pH 7.4): 5.14
ACD/BCF (pH 7.4): 4658.94
ACD/KOC (pH 7.4): 14469.02
Polar Surface Area: 162 Å2
Polarizability: 82.9±0.5 10-24cm3
Surface Tension: 62.7±5.0 dyne/cm
Molar Volume: 582.5±5.0 cm3

Click to predict properties on the Chemicalize site


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