ChemSpider 2D Image | N,N-Dimethyl-L-valyl-N-[(3R,4S,5S)-3-methoxy-1-{(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-{[(1R)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino}propyl]-1-pyrrolidinyl}-5-methyl-1-oxo-4-heptanyl]-N-methyl-L -valinamide | C42H68N6O6S

N,N-Dimethyl-L-valyl-N-[(3R,4S,5S)-3-methoxy-1-{(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-{[(1R)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino}propyl]-1-pyrrolidinyl}-5-methyl-1-oxo-4-heptanyl]-N-methyl-L -valinamide

  • Molecular FormulaC42H68N6O6S
  • Average mass785.091 Da
  • Monoisotopic mass784.492126 Da
  • ChemSpider ID9073322

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

L-Valinamide, N,N-dimethyl-L-valyl-N-[(1S,2R)-2-methoxy-4-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1R)-2-phenyl-1-(2-thiazolyl)ethyl]amino]propyl]-1-pyrrolidinyl]-1-[(1S)-1-methylpropyl]-4-oxobu tyl]-N-methyl- [ACD/Index Name]
N,N-Dimethyl-L-valyl-N-[(3R,4S,5S)-3-methoxy-1-{(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-{[(1R)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino}propyl]-1-pyrrolidinyl}-5-methyl-1-oxo-4-heptanyl]-N-methyl-L -valinamid [German] [ACD/IUPAC Name]
N,N-Dimethyl-L-valyl-N-[(3R,4S,5S)-3-methoxy-1-{(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-{[(1R)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino}propyl]-1-pyrrolidinyl}-5-methyl-1-oxo-4-heptanyl]-N-methyl-L -valinamide [ACD/IUPAC Name]
N,N-Diméthyl-L-valyl-N-[(3R,4S,5S)-3-méthoxy-1-{(2S)-2-[(1R,2R)-1-méthoxy-2-méthyl-3-oxo-3-{[(1R)-2-phényl-1-(1,3-thiazol-2-yl)éthyl]amino}propyl]-1-pyrrolidinyl}-5-méthyl-1-oxo-4-heptanyl]-N-méthyl-L -valinamide [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 903.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.4±3.0 kJ/mol
Flash Point: 500.3±34.3 °C
Index of Refraction: 1.537
Molar Refractivity: 219.6±0.3 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: 6.44
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 283.49
ACD/KOC (pH 5.5): 713.26
ACD/LogD (pH 7.4): 5.42
ACD/BCF (pH 7.4): 7084.98
ACD/KOC (pH 7.4): 17825.74
Polar Surface Area: 162 Å2
Polarizability: 87.1±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 703.4±3.0 cm3

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