ChemSpider 2D Image | N-[(2R)-2-Benzyl-4-(hydroxyamino)-4-oxobutanoyl]-L-isoleucyl-L-leucine | C23H35N3O6

N-[(2R)-2-Benzyl-4-(hydroxyamino)-4-oxobutanoyl]-L-isoleucyl-L-leucine

  • Molecular FormulaC23H35N3O6
  • Average mass449.540 Da
  • Monoisotopic mass449.252594 Da
  • ChemSpider ID4589405
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

L-Leucine, N-[(2R)-4-(hydroxyamino)-1,4-dioxo-2-(phenylmethyl)butyl]-L-isoleucyl- [ACD/Index Name]
N-[(2R)-2-Benzyl-4-(hydroxyamino)-4-oxobutanoyl]-L-isoleucyl-L-leucin [German] [ACD/IUPAC Name]
N-[(2R)-2-Benzyl-4-(hydroxyamino)-4-oxobutanoyl]-L-isoleucyl-L-leucine [ACD/IUPAC Name]
N-[(2R)-2-Benzyl-4-(hydroxyamino)-4-oxobutanoyl]-L-isoleucyl-L-leucine [French] [ACD/IUPAC Name]
(2S)-2-[(2S,3S)-2-[(2R)-2-BENZYL-3-(HYDROXYCARBAMOYL)PROPANAMIDO]-3-METHYLPENTANAMIDO]-4-METHYLPENTANOIC ACID
(S)-2-((2S,3S)-2-((R)-2-benzyl-4-(hydroxyamino)-4-oxobutanamido)-3-methylpentanamido)-4-methylpentanoic acid
[148473-36-3]
002
148473-36-3 [RN]
Hydroxyfasudil |
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Enzymes Tocris Bioscience 2575
      Inhibitor of the major neurotensin and neuromedin N degrading enzymes (IC50 values are 31, 40, 52 and 58 nM for endopeptidase 24.15, endopeptidase 24.11, leucine aminopeptidase and endopeptidase 24.16 respectively). Exhibits analgesic effects in various nociception assays. Tocris Bioscience 2575
      Inhibitor of the major neurotensin and neuromedin N degrading enzymes (IC50 values are 31, 40, 52 and 58 nM for endopeptidase 24.15, endopeptidase 24.11, leucine aminopeptidase and endopeptidase 24.16 respectively). Exhibits analgesic effects in various nociception assays. Tocris Bioscience 2575
      Inhibits multiple neurotensin and neuromedin N degrading enzymes Tocris Bioscience 2575
      Other Proteases Tocris Bioscience 2575
      Proteases Tocris Bioscience 2575

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.536
Molar Refractivity: 119.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 2.52
ACD/LogD (pH 5.5): -0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.06
ACD/LogD (pH 7.4): -1.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 145 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 381.7±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  760.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  334.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-022  (Modified Grain method)
    Subcooled liquid VP: 1.02E-018 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):  16.9
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64889 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.110E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -21.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2093
   Biowin2 (Non-Linear Model)     :   0.9935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4091  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9319  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3089
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5632
 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):  1.36E-016 Pa (1.02E-018 mm Hg)
  Log Koa (Koawin est  ): 23.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E+010 
       Octanol/air (Koa) model:  7.14E+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 =  64.8177 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.980 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    :  1.049E+005
      Log Koc:  5.021 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.759E+019  hours   (3.233E+018 days)
    Half-Life from Model Lake : 8.464E+020  hours   (3.527E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       0.000347        3.96         1000       
   Water     18.6            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 1.56e+003 hr




                    

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