ChemSpider 2D Image | Calpeptin | C20H30N2O4

Calpeptin

  • Molecular FormulaC20H30N2O4
  • Average mass362.463 Da
  • Monoisotopic mass362.220551 Da
  • ChemSpider ID66091

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

117591-20-5 [RN]
BENZYL N-[(1S)-3-METHYL-1-{[(2S)-1-OXOHEXAN-2-YL]CARBAMOYL}BUTYL]CARBAMATE
Calpeptin
Carbamic acid, N-[(1S)-1-[[[(1S)-1-formylpentyl]amino]carbonyl]-3-methylbutyl]-, phenylmethyl ester [ACD/Index Name]
MFCD00155623
N2-[(Benzyloxy)carbonyl]-N-[(2S)-1-oxo-2-hexanyl]-L-leucinamid [German] [ACD/IUPAC Name]
N2-[(Benzyloxy)carbonyl]-N-[(2S)-1-oxo-2-hexanyl]-L-leucinamide [ACD/IUPAC Name]
N2-[(Benzyloxy)carbonyl]-N-[(2S)-1-oxo-2-hexanyl]-L-leucinamide [French] [ACD/IUPAC Name]
N2-[(benzyloxy)carbonyl]-N-[(2S)-1-oxohexan-2-yl]-L-leucinamide
N-Benzyloxycarbonyl-L-leucylnorieucinal
More...

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

18X9FR245W [DBID]
Bio2_000238 [DBID]
Bio2_000718 [DBID]
C11256 [DBID]
KBio2_000238 [DBID]
KBio2_002806 [DBID]
KBio2_005374 [DBID]
KBio3_000475 [DBID]
KBio3_000476 [DBID]
KBioGR_000238 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Calcium Signaling Tocris Bioscience 448
      Calcium-Sensitive Proteases Tocris Bioscience 448
      Calpain and cathepsin L inhibitor Tocris Bioscience 0448, 448
      Cell Biology Tocris Bioscience 448
      Potent, cell-permeable inhibitor of the Ca2+-dependent protease, calpain. Prevents collagen- and thrombin-induced platelet aggregation, probably by blocking calpain induced phospholipase C and thrombo xane synthase activation. Potent cathepsin L inhibitor. Recently shown to preferentially inhibit a subset of protein-tyrosine phosphatases. Tocris Bioscience 0448
      Potent, cell-permeable inhibitor of the Ca2+-dependent protease, calpain. Prevents collagen- and thrombin-induced platelet aggregation, probably by blocking calpain induced phospholipase C and thromboxane synthase activation. Potent cathepsin L inhibitor. Recently shown to preferentially inhibit a subset of protein-tyrosine phosphatases. Tocris Bioscience 448
      Signal Transduction Tocris Bioscience 448

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

Density: 1.1±0.1 g/cm3
Boiling Point: 550.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 286.8±28.7 °C
Index of Refraction: 1.508
Molar Refractivity: 100.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 219.30
ACD/KOC (pH 5.5): 1649.41
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 219.23
ACD/KOC (pH 7.4): 1648.85
Polar Surface Area: 85 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 337.0±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-010  (Modified Grain method)
    Subcooled liquid VP: 2.52E-008 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):  19.37
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  256.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.156E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -9.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3858
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6399  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1944  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1606
   Biowin6 (MITI Non-Linear Model):   0.1260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8256
 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):  3.36E-006 Pa (2.52E-008 mm Hg)
  Log Koa (Koawin est  ): 12.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.893 
       Octanol/air (Koa) model:  0.317 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.962 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.4588 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.747 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9160
      Log Koc:  3.962 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.505E-004  L/mol-sec
  Kb Half-Life at pH 8:     145.912  years  
  Kb Half-Life at pH 7:    1459.123  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.490 (BCF = 30.93)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.509E+007  hours   (3.545E+006 days)
    Half-Life from Model Lake : 9.283E+008  hours   (3.868E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       0.00496         3.49         1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.221           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

Click to predict properties on the Chemicalize site


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