ChemSpider 2D Image | 3-(5-[(S)-1-acetyl-2,3-dihydro-1H-indol-2-ylmethoxy]-3-t-butylsulfanyl-1-[4-(5-methoxypyrimidin-2-yl)benzyl]-1H-indol-2-yl)-2,2-dimethylpropionic acid | C39H42N4O5S

3-(5-[(S)-1-acetyl-2,3-dihydro-1H-indol-2-ylmethoxy]-3-t-butylsulfanyl-1-[4-(5-methoxypyrimidin-2-yl)benzyl]-1H-indol-2-yl)-2,2-dimethylpropionic acid

  • Molecular FormulaC39H42N4O5S
  • Average mass678.840 Da
  • Monoisotopic mass678.287598 Da
  • ChemSpider ID25991470
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

3-(5-[(S)-1-acetyl-2,3-dihydro-1H-indol-2-ylmethoxy]-3-t-butylsulfanyl-1-[4-(5-methoxypyrimidin-2-yl)benzyl]-1H-indol-2-yl)-2,2-dimethylpropionic acid
1H-Indole-2-acetic acid, 5-[[(2S)-1-acetyl-2,3-dihydro-1H-indol-2-yl]methoxy]-3-[(1,1-dimethylethyl)thio]-1-[[4-(5-methoxy-2-pyrimidinyl)phenyl]methyl]-α,α-dimethyl- [ACD/Index Name]
2-(5-{[(2S)-1-Acetyl-2,3-dihydro-1H-indol-2-yl]methoxy}-1-[4-(5-methoxy-2-pyrimidinyl)benzyl]-3-[(2-methyl-2-propanyl)sulfanyl]-1H-indol-2-yl)-2-methylpropanoic acid [ACD/IUPAC Name]
2-(5-{[(2S)-1-Acetyl-2,3-dihydro-1H-indol-2-yl]methoxy}-1-[4-(5-methoxy-2-pyrimidinyl)benzyl]-3-[(2-methyl-2-propanyl)sulfanyl]-1H-indol-2-yl)-2-methylpropansäure [German] [ACD/IUPAC Name]
Acide 2-(5-{[(2S)-1-acétyl-2,3-dihydro-1H-indol-2-yl]méthoxy}-1-[4-(5-méthoxy-2-pyrimidinyl)benzyl]-3-[(2-méthyl-2-propanyl)sulfanyl]-1H-indol-2-yl)-2-méthylpropanoïque [French] [ACD/IUPAC Name]
AM-679 (FLAP inhibitor) [Wiki]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 829.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.4±3.0 kJ/mol
Flash Point: 455.5±34.3 °C
Index of Refraction: 1.633
Molar Refractivity: 193.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 7.26
ACD/LogD (pH 5.5): 6.40
ACD/BCF (pH 5.5): 29959.32
ACD/KOC (pH 5.5): 36181.37
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 505.17
ACD/KOC (pH 7.4): 610.09
Polar Surface Area: 132 Å2
Polarizability: 76.9±0.5 10-24cm3
Surface Tension: 47.0±7.0 dyne/cm
Molar Volume: 542.8±7.0 cm3

Click to predict properties on the Chemicalize site





Feedback Form