ChemSpider 2D Image | (2S,3S)-1-{5,5-Dimethyl-4-[(2-methyl-2-propanyl)carbamoyl]-1,3-thiazolidin-3-yl}-3-{[(2,6-dimethylphenoxy)acetyl]amino}-1-oxo-4-phenyl-2-butanyl 4-[(3-aminopropyl)amino]-4-oxobutanoate | C37H53N5O7S

(2S,3S)-1-{5,5-Dimethyl-4-[(2-methyl-2-propanyl)carbamoyl]-1,3-thiazolidin-3-yl}-3-{[(2,6-dimethylphenoxy)acetyl]amino}-1-oxo-4-phenyl-2-butanyl 4-[(3-aminopropyl)amino]-4-oxobutanoate

  • Molecular FormulaC37H53N5O7S
  • Average mass711.911 Da
  • Monoisotopic mass711.366577 Da
  • ChemSpider ID8366136

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(2S,3S)-1-{5,5-Dimethyl-4-[(2-methyl-2-propanyl)carbamoyl]-1,3-thiazolidin-3-yl}-3-{[(2,6-dimethylphenoxy)acetyl]amino}-1-oxo-4-phenyl-2-butanyl 4-[(3-aminopropyl)amino]-4-oxobutanoate [ACD/IUPAC Name]
(2S,3S)-1-{5,5-Dimethyl-4-[(2-methyl-2-propanyl)carbamoyl]-1,3-thiazolidin-3-yl}-3-{[(2,6-dimethylphenoxy)acetyl]amino}-1-oxo-4-phenyl-2-butanyl-4-[(3-aminopropyl)amino]-4-oxobutanoat [German] [ACD/IUPAC Name]
4-[(3-Aminopropyl)amino]-4-oxobutanoate de (2S,3S)-1-{5,5-diméthyl-4-[(2-méthyl-2-propanyl)carbamoyl]-1,3-thiazolidin-3-yl}-3-{[2-(2,6-diméthylphénoxy)acétyl]amino}-1-oxo-4-phényl-2-butanyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-[(3-aminopropyl)amino]-4-oxo-, (1S,2S)-1-[[4-[[(1,1-dimethylethyl)amino]carbonyl]-5,5-dimethyl-3-thiazolidinyl]carbonyl]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-phenylpropyl ester [ACD/Index 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: 969.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 141.4±3.0 kJ/mol
Flash Point: 540.2±34.3 °C
Index of Refraction: 1.560
Molar Refractivity: 194.6±0.3 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 4
ACD/LogP: 5.46
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.64
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 1.69
ACD/KOC (pH 7.4): 12.01
Polar Surface Area: 194 Å2
Polarizability: 77.1±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 601.6±3.0 cm3

Click to predict properties on the Chemicalize site


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