ChemSpider 2D Image | (5r,6s)-2-[((2s,5r)-2-{[(3r)-4-Acetyl-3-Methylpiperazin-1-Yl]carbonyl}-5-Ethylpyrrolidin-1-Yl)carbonyl]-5,6-Bis(4-Chlorophenyl)-3-Isopropyl-6-Methyl-5,6-Dihydroimidazo[2,1-B][1,3]thiazole | C36H43Cl2N5O3S

(5r,6s)-2-[((2s,5r)-2-{[(3r)-4-Acetyl-3-Methylpiperazin-1-Yl]carbonyl}-5-Ethylpyrrolidin-1-Yl)carbonyl]-5,6-Bis(4-Chlorophenyl)-3-Isopropyl-6-Methyl-5,6-Dihydroimidazo[2,1-B][1,3]thiazole

  • Molecular FormulaC36H43Cl2N5O3S
  • Average mass696.729 Da
  • Monoisotopic mass695.246338 Da
  • ChemSpider ID30815035

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(5r,6s)-2-[((2s,5r)-2-{[(3r)-4-Acetyl-3-Methylpiperazin-1-Yl]carbonyl}-5-Ethylpyrrolidin-1-Yl)carbonyl]-5,6-Bis(4-Chlorophenyl)-3-Isopropyl-6-Methyl-5,6-Dihydroimidazo[2,1-B][1,3]thiazole
1-[(2R)-4-{[(2S,5R)-1-{[(5R,6S)-5,6-Bis(4-chlorophenyl)-3-isopropyl-6-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]carbonyl}-5-ethyl-2-pyrrolidinyl]carbonyl}-2-methyl-1-piperazinyl]ethanone [ACD/IUPAC Name]
1-[(2R)-4-{[(2S,5R)-1-{[(5R,6S)-5,6-Bis(4-chlorophényl)-3-isopropyl-6-méthyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]carbonyl}-5-éthyl-2-pyrrolidinyl]carbonyl}-2-méthyl-1-pipérazinyl]éthanone [French] [ACD/IUPAC Name]
1-[(2R)-4-{[(2S,5R)-1-{[(5R,6S)-5,6-Bis(4-chlorphenyl)-3-isopropyl-6-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]carbonyl}-5-ethyl-2-pyrrolidinyl]carbonyl}-2-methyl-1-piperazinyl]ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-[(2R)-4-[[(2S,5R)-1-[[(5R,6S)-5,6-bis(4-chlorophenyl)-5,6-dihydro-6-methyl-3-(1-methylethyl)imidazo[2,1-b]thiazol-2-yl]carbonyl]-5-ethyl-2-pyrrolidinyl]carbonyl]-2-methyl-1-piperazinyl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 827.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 120.3±3.0 kJ/mol
Flash Point: 454.4±37.1 °C
Index of Refraction: 1.668
Molar Refractivity: 191.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 6.29
ACD/LogD (pH 5.5): 5.75
ACD/BCF (pH 5.5): 13896.83
ACD/KOC (pH 5.5): 32110.01
ACD/LogD (pH 7.4): 5.76
ACD/BCF (pH 7.4): 13946.57
ACD/KOC (pH 7.4): 32224.94
Polar Surface Area: 102 Å2
Polarizability: 75.7±0.5 10-24cm3
Surface Tension: 50.4±7.0 dyne/cm
Molar Volume: 512.7±7.0 cm3

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