ChemSpider 2D Image | Bis(2-methyl-2-propanyl) (2S)-2-[4-(3-{1-[(2S)-3-hydroxy-1-methoxy-1-oxo-2-propanyl]-1H-1,2,3-triazol-4-yl}-5-[(4-{[(2-methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)carbonyl]phenyl)-1H-1,2,3-triazol-1 -yl]pentanedioate | C37H52N8O10

Bis(2-methyl-2-propanyl) (2S)-2-[4-(3-{1-[(2S)-3-hydroxy-1-methoxy-1-oxo-2-propanyl]-1H-1,2,3-triazol-4-yl}-5-[(4-{[(2-methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)carbonyl]phenyl)-1H-1,2,3-triazol-1 -yl]pentanedioate

  • Molecular FormulaC37H52N8O10
  • Average mass768.856 Da
  • Monoisotopic mass768.380615 Da
  • ChemSpider ID17226181

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-2-[4-(3-{1-[(2S)-3-Hydroxy-1-méthoxy-1-oxo-2-propanyl]-1H-1,2,3-triazol-4-yl}-5-[(4-{[(2-méthyl-2-propanyl)oxy]carbonyl}-1-pipérazinyl)carbonyl]phényl)-1H-1,2,3-triazol-1-yl]pentanedioate de bis( 2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl) (2S)-2-[4-(3-{1-[(2S)-3-hydroxy-1-methoxy-1-oxo-2-propanyl]-1H-1,2,3-triazol-4-yl}-5-[(4-{[(2-methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)carbonyl]phenyl)-1H-1,2,3-triazol-1 -yl]pentanedioate [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl)-(2S)-2-[4-(3-{1-[(2S)-3-hydroxy-1-methoxy-1-oxo-2-propanyl]-1H-1,2,3-triazol-4-yl}-5-[(4-{[(2-methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)carbonyl]phenyl)-1H-1,2,3-triazol-1 -yl]pentandioat [German] [ACD/IUPAC Name]
Pentanedioic acid, 2-[4-[3-[[4-[(1,1-dimethylethoxy)carbonyl]-1-piperazinyl]carbonyl]-5-[1-[(1S)-1-(hydroxymethyl)-2-methoxy-2-oxoethyl]-1H-1,2,3-triazol-4-yl]phenyl]-1H-1,2,3-triazol-1-yl]-, bis(1,1- dimethylethyl) ester, (2S)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 877.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.6±3.0 kJ/mol
Flash Point: 484.4±37.1 °C
Index of Refraction: 1.597
Molar Refractivity: 201.3±0.5 cm3
#H bond acceptors: 18
#H bond donors: 1
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 140.69
ACD/KOC (pH 5.5): 1200.42
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 140.69
ACD/KOC (pH 7.4): 1200.43
Polar Surface Area: 210 Å2
Polarizability: 79.8±0.5 10-24cm3
Surface Tension: 48.4±7.0 dyne/cm
Molar Volume: 591.3±7.0 cm3

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