ChemSpider 2D Image | 4-{[(1R)-2-({(2R)-3-(2,3-Dihydro-1H-indol-3-yl)-2-methyl-2-[({[(1S,4S)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl]oxy}carbonyl)amino]propanoyl}amino)-1-phenylethyl]amino}-4-oxobutanoic acid | C35H46N4O6

4-{[(1R)-2-({(2R)-3-(2,3-Dihydro-1H-indol-3-yl)-2-methyl-2-[({[(1S,4S)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl]oxy}carbonyl)amino]propanoyl}amino)-1-phenylethyl]amino}-4-oxobutanoic acid

  • Molecular FormulaC35H46N4O6
  • Average mass618.763 Da
  • Monoisotopic mass618.341736 Da
  • ChemSpider ID108919

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

4-{[(1R)-2-({(2R)-3-(2,3-Dihydro-1H-indol-3-yl)-2-methyl-2-[({[(1S,4S)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl]oxy}carbonyl)amino]propanoyl}amino)-1-phenylethyl]amino}-4-oxobutanoic acid [ACD/IUPAC Name]
4-{[(1R)-2-({(2R)-3-(2,3-Dihydro-1H-indol-3-yl)-2-methyl-2-[({[(1S,4S)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl]oxy}carbonyl)amino]propanoyl}amino)-1-phenylethyl]amino}-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-{[(1R)-2-({(2R)-3-(2,3-dihydro-1H-indol-3-yl)-2-méthyl-2-[({[(1S,4S)-1,7,7-triméthylbicyclo[2.2.1]hept-2-yl]oxy}carbonyl)amino]propanoyl}amino)-1-phényléthyl]amino}-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[(1R)-2-[[(2R)-3-(2,3-dihydro-1H-indol-3-yl)-2-methyl-1-oxo-2-[[[[(1S,4S)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl]oxy]carbonyl]amino]propyl]amino]-1-phenylethyl]amino]-4-oxo- [ACD/Index Name]
4-[[(1R)-2-[[(2R)-3-(2,3-dihydro-1H-indol-3-yl)-2-methyl-2-[[(1S,4S)-1,7,7-trimethyl-6-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid
CAM 1028|PD 135158

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

PD-135158 [DBID]
CAM 1028 [DBID]
PD 135158 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 860.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.0±3.0 kJ/mol
Flash Point: 474.1±34.3 °C
Index of Refraction: 1.611
Molar Refractivity: 170.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 85.63
ACD/KOC (pH 5.5): 413.76
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 1.65
ACD/KOC (pH 7.4): 7.96
Polar Surface Area: 146 Å2
Polarizability: 67.4±0.5 10-24cm3
Surface Tension: 59.4±5.0 dyne/cm
Molar Volume: 490.2±5.0 cm3

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