ChemSpider 2D Image | (2S,3S)-1-{(4R)-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 5-[(2-aminoethyl)amino]-5-oxopentanoate | C37H53N5O7S

(2S,3S)-1-{(4R)-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 5-[(2-aminoethyl)amino]-5-oxopentanoate

  • Molecular FormulaC37H53N5O7S
  • Average mass711.911 Da
  • Monoisotopic mass711.366577 Da
  • ChemSpider ID424687

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,3S)-1-{(4R)-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 5-[(2-aminoethyl)amino]-5-oxopentanoate [ACD/IUPAC Name]
(2S,3S)-1-{(4R)-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-5-[(2-aminoethyl)amino]-5-oxopentanoat [German] [ACD/IUPAC Name]
5-[(2-Aminoéthyl)amino]-5-oxopentanoate de (2S,3S)-1-{(4R)-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]
Pentanoic acid, 5-[(2-aminoethyl)amino]-5-oxo-, (1S,2S)-1-[[(4R)-4-[[(1,1-dimethylethyl)amino]carbonyl]-5,5-dimethyl-3-thiazolidinyl]carbonyl]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-phenylpropyl e ster [ACD/Index Name]
4-(2-Amino-ethylcarbamoyl)-butyric acid, (1S,2S)-1-[1-((R)-4-tert-butylcarbamoyl-5,5-dimethyl-thiazolidin-3-yl)-methanoyl]-2-[2-(2,6-dimethyl-phenoxy)-ethanoylamino]-3-phenyl-propyl ester
Prodrug of KNI-727

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

AIDS105854 [DBID]
AIDS-105854 [DBID]

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): 0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.50
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 19.66
ACD/KOC (pH 7.4): 131.33
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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