ChemSpider 2D Image | (5S)-1-[3-(Dibutylamino)propyl]-4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-hydroxy-5-[4-(2-methyl-2-propanyl)phenyl]-1,5-dihydro-2H-pyrrol-2-one | C31H45N3O3S

(5S)-1-[3-(Dibutylamino)propyl]-4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-hydroxy-5-[4-(2-methyl-2-propanyl)phenyl]-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC31H45N3O3S
  • Average mass539.772 Da
  • Monoisotopic mass539.318176 Da
  • ChemSpider ID62646249

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(5S)-1-[3-(Dibutylamino)propyl]-4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-hydroxy-5-[4-(2-methyl-2-propanyl)phenyl]-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
(5S)-1-[3-(Dibutylamino)propyl]-4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-hydroxy-5-[4-(2-methyl-2-propanyl)phenyl]-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
(5S)-1-[3-(Dibutylamino)propyl]-4-[(2,4-diméthyl-1,3-thiazol-5-yl)carbonyl]-3-hydroxy-5-[4-(2-méthyl-2-propanyl)phényl]-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
(5S)-1-[3-(Dibutylammonio)propyl]-4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-5-[4-(2-methyl-2-propanyl)phenyl]-2-oxo-2,5-dihydro-1H-pyrrol-3-olat [German] [ACD/IUPAC Name]
(5S)-1-[3-(Dibutylammonio)propyl]-4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-5-[4-(2-methyl-2-propanyl)phenyl]-2-oxo-2,5-dihydro-1H-pyrrol-3-olate [ACD/IUPAC Name]
(5S)-1-[3-(Dibutylammonio)propyl]-4-[(2,4-diméthyl-1,3-thiazol-5-yl)carbonyl]-5-[4-(2-méthyl-2-propanyl)phényl]-2-oxo-2,5-dihydro-1H-pyrrol-3-olate [French] [ACD/IUPAC Name]
1H-Pyrrole-1-propanaminium, N,N-dibutyl-2-[4-(1,1-dimethylethyl)phenyl]-3-[(2,4-dimethyl-5-thiazolyl)carbonyl]-2,5-dihydro-4-hydroxy-5-oxo-, inner salt, (2S)- [ACD/Index Name]
2H-Pyrrol-2-one, 1-[3-(dibutylamino)propyl]-5-[4-(1,1-dimethylethyl)phenyl]-4-[(2,4-dimethyl-5-thiazolyl)carbonyl]-1,5-dihydro-3-hydroxy-, (5S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 678.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.6±3.0 kJ/mol
Flash Point: 364.2±31.5 °C
Index of Refraction: 1.568
Molar Refractivity: 156.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 7.30
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 33.02
ACD/KOC (pH 5.5): 81.25
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 35.22
ACD/KOC (pH 7.4): 86.65
Polar Surface Area: 102 Å2
Polarizability: 62.1±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 479.1±3.0 cm3

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