ChemSpider 2D Image | Korec | C25H30N2O5

Korec

  • Molecular FormulaC25H30N2O5
  • Average mass438.516 Da
  • Monoisotopic mass438.215485 Da
  • ChemSpider ID49565

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(3S)-2-(N-{(1S)-1-[(ethyloxy)carbonyl]-3-phenylpropyl}-L-alanyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
(3S)-2-[(2S)-2-{[(1S)-1-(Ethoxycarbonyl)-3-phenylpropyl]amino}propanoyl]-1,2,3,4-tetrahydroisochinolin-3-carbonsäure [German]
(3S)-2-[(2S)-2-{[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino}propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
(3S)-2-[(2S)-2-{[(2S)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]amino}propanoyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid
(3S)-2-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
(3S)-2-{N-[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]-L-alanyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
(3S)-2-{N-[(2S)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]-L-alanyl}-1,2,3,4-tetrahydro-3-isochinolincarbonsäure [German] [ACD/IUPAC Name]
(3S)-2-{N-[(2S)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]-L-alanyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid [ACD/IUPAC Name]
(3S)-2-{N-[(2S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl]-L-alanyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
(S)-2-[(S)-N-[(S)-1-Carboxy-3-phenylpropyl]alanyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic Acid 1-Ethyl Ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5780 [DBID]
C07398 [DBID]
CCRIS 4693 [DBID]
CHEBI:8713 [DBID]
CI-906 [DBID]
D03752 [DBID]
DivK1c_000710 [DBID]
KBio1_000710 [DBID]
KBio2_002077 [DBID]
KBio2_004645 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Amine; Ether; Amide; Ester; Drug; Antihypertensive Agent; Synthetic Compound; Angiotensin-Converting Enzyme Inhibitor Toxin, Toxin-Target Database T3D4733

    • Safety:

      C09AA06 Wikidata Q596022

    • Chemical Class:

      A member of the class of isoquinolines that is (3S)-2-L-alanyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid in which the alpha-amino group of the alanyl residue has been substituted by a 1-ethoxyc arbonyl-4-phenylbutan-2-yl group (the all-S isomer). A prodrug for quinaprilat (by hydrolysis of the ethyl ester to the corresponding carboxylic acid), it is used as an angiotensin-converting enzyme i nhibitor (ACE inhibitor) used (generally as the hydrochloride salt) for the treatment of hypertension and congestive heart failure. ChEBI CHEBI:8713
      A member of the class of isoquinolines that is (3S)-2-L-alanyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid in which the alpha-amino group of the; alanyl residue has been substituted by a 1-ethox ycarbonyl-4-phenylbutan-2-yl group (the all-S isomer). A prodrug for quinaprilat (by hydrolysis of the ethyl ester to the; corresponding carboxylic acid), it is used as an angiotensin-converting enzy me inhibitor (ACE inhibitor) used (generally as the hydrochloride salt) for the treatment of hypertension and congestive heart failure. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:8713

    • Therapeutical Effect:

      Antihypertensive Agents Sean Ekins

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

Density: 1.2±0.1 g/cm3
Boiling Point: 662.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.3±3.0 kJ/mol
Flash Point: 354.1±31.5 °C
Index of Refraction: 1.578
Molar Refractivity: 119.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 1.58
ACD/KOC (pH 5.5): 11.53
ACD/LogD (pH 7.4): -0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 360.1±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-014  (Modified Grain method)
    Subcooled liquid VP: 2.58E-011 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):  1.175
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  229.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.304E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -15.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3871
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5774  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9461  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0100
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4869
 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):  3.44E-009 Pa (2.58E-011 mm Hg)
  Log Koa (Koawin est  ): 18.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  872 
       Octanol/air (Koa) model:  1.87E+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 = 126.7485 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.013 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    :  2.781E+004
      Log Koc:  4.444 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.255E+013  hours   (3.023E+012 days)
    Half-Life from Model Lake : 7.914E+014  hours   (3.298E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       1.14e-005       2.03         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.38            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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