ChemSpider 2D Image | 1-Isopropyl-3-{(3S,6S,7R)-7-methoxy-3,6,9-trimethyl-10-oxo-4-[4-(2-pyridinyl)benzyl]-3,4,5,6,7,8,9,10-octahydro-2H-1,4,9-benzoxadiazacyclododecin-12-yl}urea | C33H43N5O4

1-Isopropyl-3-{(3S,6S,7R)-7-methoxy-3,6,9-trimethyl-10-oxo-4-[4-(2-pyridinyl)benzyl]-3,4,5,6,7,8,9,10-octahydro-2H-1,4,9-benzoxadiazacyclododecin-12-yl}urea

  • Molecular FormulaC33H43N5O4
  • Average mass573.726 Da
  • Monoisotopic mass573.331482 Da
  • ChemSpider ID28660933

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea
1-Isopropyl-3-{(3S,6S,7R)-7-methoxy-3,6,9-trimethyl-10-oxo-4-[4-(2-pyridinyl)benzyl]-3,4,5,6,7,8,9,10-octahydro-2H-1,4,9-benzoxadiazacyclododecin-12-yl}harnstoff [German] [ACD/IUPAC Name]
1-Isopropyl-3-{(3S,6S,7R)-7-methoxy-3,6,9-trimethyl-10-oxo-4-[4-(2-pyridinyl)benzyl]-3,4,5,6,7,8,9,10-octahydro-2H-1,4,9-benzoxadiazacyclododecin-12-yl}urea [ACD/IUPAC Name]
1-Isopropyl-3-{(3S,6S,7R)-7-méthoxy-3,6,9-triméthyl-10-oxo-4-[4-(2-pyridinyl)benzyl]-3,4,5,6,7,8,9,10-octahydro-2H-1,4,9-benzoxadiazacyclododécin-12-yl}urée [French] [ACD/IUPAC Name]
Urea, N-(1-methylethyl)-N'-[(3S,6S,7R)-3,4,5,6,7,8,9,10-octahydro-7-methoxy-3,6,9-trimethyl-10-oxo-4-[[4-(2-pyridinyl)phenyl]methyl]-2H-1,4,9-benzoxadiazacyclododecin-12-yl]- [ACD/Index Name]
1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea
1357647-78-9 [RN]
BRD-K98645985
BRD-K98645985-001-01-7
BRD-K98645985-001-02-5

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

Density: 1.2±0.1 g/cm3
Boiling Point: 699.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.4±3.0 kJ/mol
Flash Point: 376.8±31.5 °C
Index of Refraction: 1.606
Molar Refractivity: 164.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 15.66
ACD/KOC (pH 5.5): 105.07
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 263.45
ACD/KOC (pH 7.4): 1767.96
Polar Surface Area: 96 Å2
Polarizability: 65.3±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 477.2±5.0 cm3

Click to predict properties on the Chemicalize site


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