Found 1 result

Search term: STSQDMRLPJISBS-SZDLQPMWSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | Methyl {(1S,2R)-2-[(1S)-2-(1-azetidinyl)-1-(3-fluorophenyl)-1-(1-{[3-methoxy-1-(4-{[(1S,4S)-5-propionyl-2,5-diazabicyclo[2.2.1]hept-2-yl]sulfonyl}phenyl)-3-azetidinyl]methyl}-4-piperidinyl)ethyl]cyclo pentyl}carbamate | C42H59FN6O6S

Methyl {(1S,2R)-2-[(1S)-2-(1-azetidinyl)-1-(3-fluorophenyl)-1-(1-{[3-methoxy-1-(4-{[(1S,4S)-5-propionyl-2,5-diazabicyclo[2.2.1]hept-2-yl]sulfonyl}phenyl)-3-azetidinyl]methyl}-4-piperidinyl)ethyl]cyclo pentyl}carbamate

  • Molecular FormulaC42H59FN6O6S
  • Average mass795.018 Da
  • Monoisotopic mass794.420105 Da
  • ChemSpider ID129248753

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

{(1S,2R)-2-[(1S)-2-(1-Azétidinyl)-1-(3-fluorophényl)-1-(1-{[3-méthoxy-1-(4-{[(1S,4S)-5-propionyl-2,5-diazabicyclo[2.2.1]hept-2-yl]sulfonyl}phényl)-3-azétidinyl]méthyl}-4-pipéridinyl)éthyl]cyclopentyl} carbamate de méthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[(1S,2R)-2-[(1S)-2-(1-azetidinyl)-1-(3-fluorophenyl)-1-[1-[[3-methoxy-1-[4-[[(1S,4S)-5-(1-oxopropyl)-2,5-diazabicyclo[2.2.1]hept-2-yl]sulfonyl]phenyl]-3-azetidinyl]methyl]-4-piperidin yl]ethyl]cyclopentyl]-, methyl ester [ACD/Index Name]
Methyl {(1S,2R)-2-[(1S)-2-(1-azetidinyl)-1-(3-fluorophenyl)-1-(1-{[3-methoxy-1-(4-{[(1S,4S)-5-propionyl-2,5-diazabicyclo[2.2.1]hept-2-yl]sulfonyl}phenyl)-3-azetidinyl]methyl}-4-piperidinyl)ethyl]cyclo pentyl}carbamate [ACD/IUPAC Name]
Methyl-{(1S,2R)-2-[(1S)-2-(1-azetidinyl)-1-(3-fluorphenyl)-1-(1-{[3-methoxy-1-(4-{[(1S,4S)-5-propionyl-2,5-diazabicyclo[2.2.1]hept-2-yl]sulfonyl}phenyl)-3-azetidinyl]methyl}-4-piperidinyl)ethyl]cyclop entyl}carbamat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.640
Molar Refractivity: 213.7±0.4 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 3.54
ACD/LogD (pH 5.5): -0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.18
Polar Surface Area: 123 Å2
Polarizability: 84.7±0.5 10-24cm3
Surface Tension: 64.6±5.0 dyne/cm
Molar Volume: 593.1±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement