ChemSpider 2D Image | (2S,3S)-3-Amino-1-{(4R)-4-[(2-methyl-2-propanyl)carbamoyl]-1,3-thiazolidin-3-yl}-1-oxo-4-phenyl-2-butanyl N-[(5-isoquinolinyloxy)acetyl]-S-methyl-L-cysteinate | C33H41N5O6S2

(2S,3S)-3-Amino-1-{(4R)-4-[(2-methyl-2-propanyl)carbamoyl]-1,3-thiazolidin-3-yl}-1-oxo-4-phenyl-2-butanyl N-[(5-isoquinolinyloxy)acetyl]-S-methyl-L-cysteinate

  • Molecular FormulaC33H41N5O6S2
  • Average mass667.839 Da
  • Monoisotopic mass667.249817 Da
  • ChemSpider ID406096
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(2S,3S)-3-Amino-1-{(4R)-4-[(2-methyl-2-propanyl)carbamoyl]-1,3-thiazolidin-3-yl}-1-oxo-4-phenyl-2-butanyl N-[(5-isoquinolinyloxy)acetyl]-S-methyl-L-cysteinate [ACD/IUPAC Name]
(2S,3S)-3-Amino-1-{(4R)-4-[(2-methyl-2-propanyl)carbamoyl]-1,3-thiazolidin-3-yl}-1-oxo-4-phenyl-2-butanyl-N-[(5-isochinolinyloxy)acetyl]-S-methyl-L-cysteinat [German] [ACD/IUPAC Name]
L-Cysteine, N-[2-(5-isoquinolinyloxy)acetyl]-S-methyl-, (1S,2S)-2-amino-1-[[(4R)-4-[[(1,1-dimethylethyl)amino]carbonyl]-3-thiazolidinyl]carbonyl]-3-phenylpropyl ester [ACD/Index Name]
N-[2-(5-Isoquinoléinyloxy)acétyl]-S-méthyl-L-cystéinate de (2S,3S)-3-amino-1-{(4R)-4-[(2-méthyl-2-propanyl)carbamoyl]-1,3-thiazolidin-3-yl}-1-oxo-4-phényl-2-butanyle [French] [ACD/IUPAC Name]
L-Cysteine, N-[(5-isoquinolinyloxy)acetyl]-S-methyl-, (1S,2S)-2-amino-1-[[(4R)-4-[[(1,1-dimethylethyl)amino]carbonyl]-3-thiazolidinyl]carbonyl]-3-phenylpropyl ester
Prodrug of KNI-272

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

AIDS029738 [DBID]
AIDS-029738 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 963.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 140.5±3.0 kJ/mol
Flash Point: 536.7±34.3 °C
Index of Refraction: 1.622
Molar Refractivity: 182.0±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 99.96
ACD/KOC (pH 5.5): 788.12
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 184.07
ACD/KOC (pH 7.4): 1451.22
Polar Surface Area: 204 Å2
Polarizability: 72.1±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 516.8±3.0 cm3

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