ChemSpider 2D Image | Inogatran | C21H38N6O4

Inogatran

  • Molecular FormulaC21H38N6O4
  • Average mass438.564 Da
  • Monoisotopic mass438.295441 Da
  • ChemSpider ID59397
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

155415-08-0 [RN]
7285
Glycine, N-[(1R)-1-(cyclohexylmethyl)-2-[(2S)-2-[[[3-[(diaminomethylene)amino]propyl]amino]carbonyl]-1-piperidinyl]-2-oxoethyl]- [ACD/Index Name]
N-[(2R)-1-{(2S)-2-[(3-carbamimidamidopropyl)carbamoyl]piperidin-1-yl}-3-cyclohexyl-1-oxopropan-2-yl]glycine
N-{(2R)-3-Cyclohexyl-1-[(2S)-2-({3-[(diaminomethylen)amino]propyl}carbamoyl)-1-piperidinyl]-1-oxo-2-propanyl}glycin [German] [ACD/IUPAC Name]
N-{(2R)-3-Cyclohexyl-1-[(2S)-2-({3-[(diaminomethylene)amino]propyl}carbamoyl)-1-piperidinyl]-1-oxo-2-propanyl}glycine [ACD/IUPAC Name]
N-{(2R)-3-Cyclohexyl-1-[(2S)-2-({3-[(diaminométhylène)amino]propyl}carbamoyl)-1-pipéridinyl]-1-oxo-2-propanyl}glycine [French] [ACD/IUPAC Name]
{(R)-1-Cyclohexylmethyl-2-[(S)-2-(3-guanidino-propylcarbamoyl)-piperidin-1-yl]-2-oxo-ethylamino}-acetic acid
{[(1R)-2-((2S)-2-{[(3-{[AMINO(IMINO)METHYL]AMINO}PROPYL)AMINO]CARBONYL}PIPERIDINYL)-1-(CYCLOHEXYLMETHYL)-2-OXOETHYL]AMINO}ACETIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

428409I84L [DBID]
UNII:428409I84L [DBID]
UNII-428409I84L [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.633
Molar Refractivity: 114.6±0.5 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 1.49
ACD/LogD (pH 5.5): -2.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 163 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 58.0±7.0 dyne/cm
Molar Volume: 321.0±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) =  -1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  701.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  336.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.45E-017  (Modified Grain method)
    Subcooled liquid VP: 1.52E-013 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):  28.14
       log Kow used: -1.85 (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 :   1.54E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.126E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.85  (KowWin est)
  Log Kaw used:  -22.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1856
   Biowin2 (Non-Linear Model)     :   0.9805
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5106  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0547  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2739
   Biowin6 (MITI Non-Linear Model):   0.0267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9727
 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):  2.03E-011 Pa (1.52E-013 mm Hg)
  Log Koa (Koawin est  ): 20.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E+005 
       Octanol/air (Koa) model:  5.51E+007 
   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 = 190.9604 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.672 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    :  1.96E+004
      Log Koc:  4.292 

 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: -1.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.962E+020  hours   (3.317E+019 days)
    Half-Life from Model Lake : 8.686E+021  hours   (3.619E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.64e-010       1.34         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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