ChemSpider 2D Image | 5-Oxo-L-prolyl-3-(4H-imidazol-4-yl)-N-{[(2S)-1-(2-naphthyl)-2-pyrrolidinyl]carbonyl}-L-alaninamide | C26H28N6O4

5-Oxo-L-prolyl-3-(4H-imidazol-4-yl)-N-{[(2S)-1-(2-naphthyl)-2-pyrrolidinyl]carbonyl}-L-alaninamide

  • Molecular FormulaC26H28N6O4
  • Average mass488.538 Da
  • Monoisotopic mass488.217194 Da
  • ChemSpider ID168789

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

5-Oxo-L-prolyl-3-(4H-imidazol-4-yl)-N-{[(2S)-1-(2-naphthyl)-2-pyrrolidinyl]carbonyl}-L-alaninamid [German] [ACD/IUPAC Name]
5-Oxo-L-prolyl-3-(4H-imidazol-4-yl)-N-{[(2S)-1-(2-naphthyl)-2-pyrrolidinyl]carbonyl}-L-alaninamide [ACD/IUPAC Name]
5-Oxo-L-prolyl-3-(4H-imidazol-4-yl)-N-{[(2S)-1-(2-naphtyl)-2-pyrrolidinyl]carbonyl}-L-alaninamide [French] [ACD/IUPAC Name]
L-Alaninamide, 5-oxo-L-prolyl-3-(4H-imidazol-4-yl)-N-[[(2S)-1-(2-naphthalenyl)-2-pyrrolidinyl]carbonyl]- [ACD/Index Name]
(2S)-3-(4H-IMIDAZOL-4-YL)-N-[(2S)-1-(NAPHTHALEN-2-YL)PYRROLIDINE-2-CARBONYL]-2-{[(2S)-5-OXOPYRROLIDIN-2-YL]FORMAMIDO}PROPANAMIDE
(2S)-N-[(2S)-3-(4H-imidazol-4-yl)-1-[[(2S)-1-naphthalen-2-ylpyrrolidine-2-carbonyl]amino]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
73644-58-3 [RN]
Pglu-his-pro-2NA
PYR-HIS-PRO-βNA
Pyroglutamyl-histidyl-prolyl-2-naphthylamide

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.730
Molar Refractivity: 132.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -0.97
ACD/LogD (pH 5.5): -0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.94
ACD/LogD (pH 7.4): 0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.59
Polar Surface Area: 132 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 64.6±7.0 dyne/cm
Molar Volume: 331.5±7.0 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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  895.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-022  (Modified Grain method)
    Subcooled liquid VP: 7.31E-019 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):  20.94
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2072.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.83E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.390E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -21.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7300
   Biowin2 (Non-Linear Model)     :   0.3167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7563  (months      )
   Biowin4 (Primary Survey Model) :   3.2657  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3557
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5852
 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):  9.75E-017 Pa (7.31E-019 mm Hg)
  Log Koa (Koawin est  ): 23.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.08E+010 
       Octanol/air (Koa) model:  5.15E+010 
   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 = 268.5661 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.675 Min
   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    :  6.245E+007
      Log Koc:  7.796 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.749 (BCF = 5.612)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  8.83E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.466E+020  hours   (6.107E+018 days)
    Half-Life from Model Lake : 1.599E+021  hours   (6.662E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.000259        0.956        1000       
   Water     25.9            1.44e+003    1000       
   Soil      74              2.88e+003    1000       
   Sediment  0.0895          1.3e+004     0          
     Persistence Time: 1.78e+003 hr

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