ChemSpider 2D Image | N,N-Dimethyl-D-alanyl-N-[(1R,3R)-1-acetoxy-1-(4-{[(2R,4S)-4-carboxy-1-phenyl-2-pentanyl]carbamoyl}-1,3-thiazol-2-yl)-4-methyl-3-pentanyl]-N-methyl-L-isoleucinamide | C36H55N5O7S

N,N-Dimethyl-D-alanyl-N-[(1R,3R)-1-acetoxy-1-(4-{[(2R,4S)-4-carboxy-1-phenyl-2-pentanyl]carbamoyl}-1,3-thiazol-2-yl)-4-methyl-3-pentanyl]-N-methyl-L-isoleucinamide

  • Molecular FormulaC36H55N5O7S
  • Average mass701.916 Da
  • Monoisotopic mass701.382202 Da
  • ChemSpider ID76783018

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

L-Isoleucinamide, N,N-dimethyl-D-alanyl-N-[(1R,3R)-3-(acetyloxy)-3-[4-[[[(1R,3S)-3-carboxy-1-(phenylmethyl)butyl]amino]carbonyl]-2-thiazolyl]-1-(1-methylethyl)propyl]-N-methyl- [ACD/Index Name]
N,N-Dimethyl-D-alanyl-N-[(1R,3R)-1-acetoxy-1-(4-{[(2R,4S)-4-carboxy-1-phenyl-2-pentanyl]carbamoyl}-1,3-thiazol-2-yl)-4-methyl-3-pentanyl]-N-methyl-L-isoleucinamid [German] [ACD/IUPAC Name]
N,N-Dimethyl-D-alanyl-N-[(1R,3R)-1-acetoxy-1-(4-{[(2R,4S)-4-carboxy-1-phenyl-2-pentanyl]carbamoyl}-1,3-thiazol-2-yl)-4-methyl-3-pentanyl]-N-methyl-L-isoleucinamide [ACD/IUPAC Name]
N,N-Diméthyl-D-alanyl-N-[(1R,3R)-1-acétoxy-1-(4-{[(2R,4S)-4-carboxy-1-phényl-2-pentanyl]carbamoyl}-1,3-thiazol-2-yl)-4-méthyl-3-pentanyl]-N-méthyl-L-isoleucinamide [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 876.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.4±3.0 kJ/mol
Flash Point: 483.7±34.3 °C
Index of Refraction: 1.545
Molar Refractivity: 191.1±0.3 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 2
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 2.15
ACD/KOC (pH 5.5): 13.09
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 1.01
ACD/KOC (pH 7.4): 6.16
Polar Surface Area: 186 Å2
Polarizability: 75.8±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 604.7±3.0 cm3

Click to predict properties on the Chemicalize site


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