ChemSpider 2D Image | [(5-Bromo-6-hydroxy-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)methyl][(2S)-4-methyl-2-{[(3S)-2-oxoazacyclotridecan-3-yl]carbamoyl}pentyl]phosphinic acid | C32H43BrN3O7P

[(5-Bromo-6-hydroxy-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)methyl][(2S)-4-methyl-2-{[(3S)-2-oxoazacyclotridecan-3-yl]carbamoyl}pentyl]phosphinic acid

  • Molecular FormulaC32H43BrN3O7P
  • Average mass692.578 Da
  • Monoisotopic mass691.202209 Da
  • ChemSpider ID4677842

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[(5-Brom-6-hydroxy-1,3-dioxo-1H-benzo[de]isochinolin-2(3H)-yl)methyl][(2S)-4-methyl-2-{[(3S)-2-oxoazacyclotridecan-3-yl]carbamoyl}pentyl]phosphinsäure [German] [ACD/IUPAC Name]
[(5-Bromo-6-hydroxy-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)methyl][(2S)-4-methyl-2-{[(3S)-2-oxoazacyclotridecan-3-yl]carbamoyl}pentyl]phosphinic acid [ACD/IUPAC Name]
Acide [(5-bromo-6-hydroxy-1,3-dioxo-1H-benzo[de]isoquinoléin-2(3H)-yl)méthyl][(2S)-4-méthyl-2-{[(3S)-2-oxoazacyclotridécan-3-yl]carbamoyl}pentyl]phosphinique [French] [ACD/IUPAC Name]
Phosphinic acid, P-[(5-bromo-6-hydroxy-1,3-dioxo-1H-benz[de]isoquinolin-2(3H)-yl)methyl]-P-[(2S)-4-methyl-2-[[[(3S)-2-oxoazacyclotridec-3-yl]amino]carbonyl]pentyl]- [ACD/Index Name]
141368-50-5 [RN]
Phosphinic acid, ((5-bromo-6-hydroxy-1,3-dioxo-1H-benz(de)isoquinolin-2(3H)-yl)methyl)(4-methyl-2-(((2-oxazacyclotridec-3-yl)amino)carbonyl)pentyl)-, (S-(R*,R*))-
Ro 31-7467

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

Ro 317467 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 967.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 147.6±3.0 kJ/mol
Flash Point: 538.9±34.3 °C
Index of Refraction: 1.623
Molar Refractivity: 171.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.18
ACD/LogD (pH 7.4): -0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 163 Å2
Polarizability: 67.9±0.5 10-24cm3
Surface Tension: 65.5±5.0 dyne/cm
Molar Volume: 485.6±5.0 cm3

Click to predict properties on the Chemicalize site


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