ChemSpider 2D Image | tert-butyl [(2S)-1-{(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl}-3-methyl-1-oxobutan-2-yl]carbamate | C25H40N4O6

tert-butyl [(2S)-1-{(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl}-3-methyl-1-oxobutan-2-yl]carbamate

  • Molecular FormulaC25H40N4O6
  • Average mass492.608 Da
  • Monoisotopic mass492.294800 Da
  • ChemSpider ID17245841

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

[(2S)-1-{(1R,2S,5S)-2-[(4-Amino-1-cyclopropyl-3,4-dioxo-2-butanyl)carbamoyl]-6,6-diméthyl-3-azabicyclo[3.1.0]hex-3-yl}-3-méthyl-1-oxo-2-butanyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [(2S)-1-{(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxo-2-butanyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl}-3-methyl-1-oxo-2-butanyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(2S)-1-{(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxo-2-butanyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl}-3-methyl-1-oxo-2-butanyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1S)-1-[[(1R,2S,5S)-2-[[[3-amino-1-(cyclopropylmethyl)-2,3-dioxopropyl]amino]carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl]carbonyl]-2-methylpropyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-butyl [(2S)-1-{(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl}-3-methyl-1-oxobutan-2-yl]carbamate
1,1-dimethylethyl-[1(S)-[[(1R,5S)-2(S)-[[[3-amino-1-(cyclopropylmethyl)-2,3-dioxopropyl]amino]carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]carbonyl]-2-methylpropyl]carbamates
SCH 503034 Analogue 52

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.534
Molar Refractivity: 127.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.24
ACD/KOC (pH 5.5): 389.95
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.24
ACD/KOC (pH 7.4): 389.91
Polar Surface Area: 148 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 410.5±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.28E-016  (Modified Grain method)
    Subcooled liquid VP: 8.15E-013 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  33.58
       log Kow used: 0.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8338.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.70E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.598E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.08  (KowWin est)
  Log Kaw used:  -19.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8552
   Biowin2 (Non-Linear Model)     :   0.8389
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4770  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6400  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2725
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7668
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.09E-010 Pa (8.15E-013 mm Hg)
  Log Koa (Koawin est  ): 19.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76E+004 
       Octanol/air (Koa) model:  7.45E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.2093 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.910 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4057
      Log Koc:  3.608 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.061E-006  L/mol-sec
  Kb Half-Life at pH 8: 2.070E+004  years  
  Kb Half-Life at pH 7: 2.070E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.08 (estimated)

 Volatilization from Water:
    Henry LC:  9.7E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.34E+018  hours   (5.582E+016 days)
    Half-Life from Model Lake : 1.461E+019  hours   (6.089E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.05e-008       3.82         1000       
   Water     53              4.32e+003    1000       
   Soil      46.9            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.53e+003 hr

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