ChemSpider 2D Image | (3S)-7-Ammonio-3-({[(2S,3aR,7aR)-1-{(2R)-2-[(carboxylatomethyl)ammonio]-3-cyclohexylpropanoyl}octahydro-1H-indol-2-yl]carbonyl}amino)-2-oxoheptanoate (non-preferred name) | C27H44N4O7

(3S)-7-Ammonio-3-({[(2S,3aR,7aR)-1-{(2R)-2-[(carboxylatomethyl)ammonio]-3-cyclohexylpropanoyl}octahydro-1H-indol-2-yl]carbonyl}amino)-2-oxoheptanoate (non-preferred name)

  • Molecular FormulaC27H44N4O7
  • Average mass536.661 Da
  • Monoisotopic mass536.320984 Da
  • ChemSpider ID62354008

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S)-7-Ammonio-3-({[(2S,3aR,7aR)-1-{(2R)-2-[(carboxylatomethyl)ammonio]-3-cyclohexylpropanoyl}octahydro-1H-indol-2-yl]carbonyl}amino)-2-oxoheptanoat (non-preferred name) [German] [ACD/IUPAC Name]
(3S)-7-Ammonio-3-({[(2S,3aR,7aR)-1-{(2R)-2-[(carboxylatomethyl)ammonio]-3-cyclohexylpropanoyl}octahydro-1H-indol-2-yl]carbonyl}amino)-2-oxoheptanoate (non-preferred name) [ACD/IUPAC Name]
(3S)-7-Ammonio-3-({[(2S,3aR,7aR)-1-{(2R)-2-[(carboxylatométhyl)ammonio]-3-cyclohexylpropanoyl}octahydro-1H-indol-2-yl]carbonyl}amino)-2-oxoheptanoate (non-preferred name) [French] [ACD/IUPAC Name]
1H-Indole-1-ethanaminium, 2-[[[(1S)-5-ammonio-1-(carboxycarbonyl)pentyl]amino]carbonyl]-N-(carboxymethyl)-α-(cyclohexylmethyl)octahydro-β-oxo-, bis(inner salt), (αR,2S,3aR,7aR)- [ACD/Index Name]

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

Density:
Boiling Point: 801.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.1 mmHg at 25°C
Enthalpy of Vaporization: 126.6±6.0 kJ/mol
Flash Point: 438.2±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 1.99
ACD/LogD (pH 5.5): -0.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 191 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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