ChemSpider 2D Image | 2-Methyl-2-propanyl [(2S)-2-amino-3-{[2-({(2S)-1-[(2R)-2-formyl-2,5-dihydro-1H-pyrrol-1-yl]-1-oxo-3-phenyl-2-propanyl}amino)-2-oxoethyl]amino}-3-oxopropyl]carbamate | C24H33N5O6

2-Methyl-2-propanyl [(2S)-2-amino-3-{[2-({(2S)-1-[(2R)-2-formyl-2,5-dihydro-1H-pyrrol-1-yl]-1-oxo-3-phenyl-2-propanyl}amino)-2-oxoethyl]amino}-3-oxopropyl]carbamate

  • Molecular FormulaC24H33N5O6
  • Average mass487.549 Da
  • Monoisotopic mass487.243073 Da
  • ChemSpider ID170237

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

[(2S)-2-Amino-3-{[2-({(2S)-1-[(2R)-2-formyl-2,5-dihydro-1H-pyrrol-1-yl]-1-oxo-3-phényl-2-propanyl}amino)-2-oxoéthyl]amino}-3-oxopropyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [(2S)-2-amino-3-{[2-({(2S)-1-[(2R)-2-formyl-2,5-dihydro-1H-pyrrol-1-yl]-1-oxo-3-phenyl-2-propanyl}amino)-2-oxoethyl]amino}-3-oxopropyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(2S)-2-amino-3-{[2-({(2S)-1-[(2R)-2-formyl-2,5-dihydro-1H-pyrrol-1-yl]-1-oxo-3-phenyl-2-propanyl}amino)-2-oxoethyl]amino}-3-oxopropyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(2S)-2-amino-3-[[2-[[(1S)-2-[(2R)-2-formyl-2,5-dihydro-1H-pyrrol-1-yl]-2-oxo-1-(phenylmethyl)ethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
77100-18-6 [RN]
Cgppb-dap
Cyclic(3-(((1,1-dimethylethoxy)carbonyl)amino)-L-alanylglycyl-L-phenylalanyl-D-prolyl)
Cyclo(glycyl-phenylalanyl-D-prolyl-N(β)-(tert-butoxycarbonyl)-L-α,β-diaminopropanoyl)
Cyclo(glycyl-phenylalanyl-prolyl-N-(β)-(tert-butoxycarbonyl)-α,β-diaminopropanyoly)
Cyclo(gly-L-phe-D-pro-N(β)-boc-L-dap)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 815.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 118.5±3.0 kJ/mol
Flash Point: 446.9±34.3 °C
Index of Refraction: 1.590
Molar Refractivity: 128.9±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.28
ACD/KOC (pH 5.5): 24.97
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.18
ACD/KOC (pH 7.4): 140.28
Polar Surface Area: 160 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 60.3±3.0 dyne/cm
Molar Volume: 381.8±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) =  -0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  730.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-017  (Modified Grain method)
    Subcooled liquid VP: 2.51E-014 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):  137.7
       log Kow used: -0.60 (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:
       Aldehydes
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.497E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.60  (KowWin est)
  Log Kaw used:  -23.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6627
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6942  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.9771  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1390
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0287
 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):  3.35E-012 Pa (2.51E-014 mm Hg)
  Log Koa (Koawin est  ): 23.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96E+005 
       Octanol/air (Koa) model:  3.94E+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 = 196.2911 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.654 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   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    :  6.341E+004
      Log Koc:  4.802 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.375E+022  hours   (1.406E+021 days)
    Half-Life from Model Lake : 3.682E+023  hours   (1.534E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.16e-011       0.67         1000       
   Water     53.7            4.32e+003    1000       
   Soil      46.1            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr

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