ChemSpider 2D Image | DIPROTIN A | C17H31N3O4

DIPROTIN A

  • Molecular FormulaC17H31N3O4
  • Average mass341.446 Da
  • Monoisotopic mass341.231445 Da
  • ChemSpider ID85449
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(2S,3S)-2-[[[(2S)-1-[(2S,3S)-2-amino-3-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-methylpentanoic acid
90614-48-5 [RN]
DIPROTIN A
L-Isoleucine, L-isoleucyl-L-prolyl- [ACD/Index Name]
L-Isoleucyl-L-prolyl-L-isoleucin [German] [ACD/IUPAC Name]
L-Isoleucyl-L-prolyl-L-isoleucine [ACD/IUPAC Name]
L-Isoleucyl-L-prolyl-L-isoleucine [French] [ACD/IUPAC Name]
(2S,3S)-2-((S)-1-((2S,3S)-2-Amino-3-methylpentanoyl)pyrrolidine-2-carboxamido)-3-methylpentanoic acid
(2S,3S)-2-((S)-1-((2S,3S)-2-amino-3-methylpentanoyl)pyrrolidine-5-carboxamido)-3-methylpentanoic acid
(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 8681 [DBID]
KBio3_003020 [DBID]
SPBio_001439 [DBID]
Spectrum2_001480 [DBID]
Spectrum3_001838 [DBID]
ZINC04899477 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      amino acid Microsource [01502183]
    • Drug Status:

      experimental Microsource [01502183]
    • Compound Source:

      Bacillus cereus Microsource [01502183]
    • Bio Activity:

      Dipeptidyl Peptidase IV (DPP-IV) Tocris Bioscience 6019
      Dipeptidyl peptidase IV (DPP-IV) inhibitor Tocris Bioscience 6019
      Dipeptidyl peptidase IV (DPP-IV) inhibitor. Inhibits hydrolysis of incretins, regulating blood glucose levels. Induces Src and vascular endothelium-cadherin phosphorylation, increasing vascular permeability in the retina. Also increases number of viable phenotypic long term repopulating hematopoietic stem cells when harvesting mouse bone marrow in aerobic conditions. Tocris Bioscience 6019
      Enzymes Tocris Bioscience 6019
      Proteases Tocris Bioscience 6019

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

Density: 1.1±0.1 g/cm3
Boiling Point: 583.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 95.2±6.0 kJ/mol
Flash Point: 306.5±30.1 °C
Index of Refraction: 1.517
Molar Refractivity: 90.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): -1.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 113 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 299.5±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-013  (Modified Grain method)
    Subcooled liquid VP: 7.25E-010 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):  938.6
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.852E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -13.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2318
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7252  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1948  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1334
   Biowin6 (MITI Non-Linear Model):   0.0268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1859
 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):  9.67E-008 Pa (7.25E-010 mm Hg)
  Log Koa (Koawin est  ): 14.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31 
       Octanol/air (Koa) model:  48.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.6916 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.385 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  535.4
      Log Koc:  2.729 

 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: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.322E+011  hours   (3.468E+010 days)
    Half-Life from Model Lake : 9.079E+012  hours   (3.783E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       5.16e-005       2.77         1000       
   Water     40.4            900          1000       
   Soil      59.5            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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