ChemSpider 2D Image | (3S)-1-[(3,5-Dimethyl-1,2-oxazol-4-yl)carbamoyl]-4,4-dimethyl-3-pyrrolidinyl [(2S,3S)-2-hydroxy-1-oxo-1-{[(1R)-1-phenylethyl]amino}-3-heptanyl]carbamate | C28H41N5O6

(3S)-1-[(3,5-Dimethyl-1,2-oxazol-4-yl)carbamoyl]-4,4-dimethyl-3-pyrrolidinyl [(2S,3S)-2-hydroxy-1-oxo-1-{[(1R)-1-phenylethyl]amino}-3-heptanyl]carbamate

  • Molecular FormulaC28H41N5O6
  • Average mass543.655 Da
  • Monoisotopic mass543.305664 Da
  • ChemSpider ID10015414
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(3S)-1-[(3,5-Dimethyl-1,2-oxazol-4-yl)carbamoyl]-4,4-dimethyl-3-pyrrolidinyl [(2S,3S)-2-hydroxy-1-oxo-1-{[(1R)-1-phenylethyl]amino}-3-heptanyl]carbamate [ACD/IUPAC Name]
(3S)-1-[(3,5-Dimethyl-1,2-oxazol-4-yl)carbamoyl]-4,4-dimethyl-3-pyrrolidinyl-[(2S,3S)-2-hydroxy-1-oxo-1-{[(1R)-1-phenylethyl]amino}-3-heptanyl]carbamat [German] [ACD/IUPAC Name]
(3S)-1-{[(3,5-DIMETHYLISOXAZOL-4-YL)AMINO]CARBONYL}-4,4-DIMETHYLPYRROLIDIN-3-YL{(1S)-1-[1-HYDROXY-2-OXO-2-{[(1R)-1-PHENYLETHYL]AMINO}ETHYL]PENTYL}CARBAMATE
[(2S,3S)-2-Hydroxy-1-oxo-1-{[(1R)-1-phényléthyl]amino}-3-heptanyl]carbamate de (3S)-1-[(3,5-diméthyl-1,2-oxazol-4-yl)carbamoyl]-4,4-diméthyl-3-pyrrolidinyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[(1S)-1-[(1S)-1-hydroxy-2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]pentyl]-, (3S)-1-[[(3,5-dimethyl-4-isoxazolyl)amino]carbonyl]-4,4-dimethyl-3-pyrrolidinyl ester [ACD/Index Name]
4PR

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 782.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.4±3.0 kJ/mol
Flash Point: 427.1±32.9 °C
Index of Refraction: 1.578
Molar Refractivity: 146.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 104.01
ACD/KOC (pH 5.5): 966.41
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 104.00
ACD/KOC (pH 7.4): 966.34
Polar Surface Area: 146 Å2
Polarizability: 57.9±0.5 10-24cm3
Surface Tension: 57.0±5.0 dyne/cm
Molar Volume: 439.9±5.0 cm3

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