ChemSpider 2D Image | N-[(7S)-10-{[(2S)-1-(3,4-Dihydro-2(1H)-isoquinolinyl)-4-(methylsulfanyl)-1-oxo-2-butanyl]amino}-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide | C35H41N3O6S

N-[(7S)-10-{[(2S)-1-(3,4-Dihydro-2(1H)-isoquinolinyl)-4-(methylsulfanyl)-1-oxo-2-butanyl]amino}-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide

  • Molecular FormulaC35H41N3O6S
  • Average mass631.781 Da
  • Monoisotopic mass631.271606 Da
  • ChemSpider ID35147200

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Acetamide, N-[(7S)-10-[[(1S)-1-[(3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-3-(methylthio)propyl]amino]-5,6,7,9-tetrahydro-1,2,3-trimethoxy-9-oxobenzo[a]heptalen-7-yl]- [ACD/Index Name]
N-[(7S)-10-{[(2S)-1-(3,4-Dihydro-2(1H)-isochinolinyl)-4-(methylsulfanyl)-1-oxo-2-butanyl]amino}-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamid [German] [ACD/IUPAC Name]
N-[(7S)-10-{[(2S)-1-(3,4-Dihydro-2(1H)-isoquinoléinyl)-4-(méthylsulfanyl)-1-oxo-2-butanyl]amino}-1,2,3-triméthoxy-9-oxo-5,6,7,9-tétrahydrobenzo[a]heptalén-7-yl]acétamide [French] [ACD/IUPAC Name]
N-[(7S)-10-{[(2S)-1-(3,4-Dihydro-2(1H)-isoquinolinyl)-4-(methylsulfanyl)-1-oxo-2-butanyl]amino}-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide [ACD/IUPAC Name]
N-((S)-10-(((S)-1-(3,4-dihydroisoquinolin-2(1H)-yl)-4-(methylthio)-1-oxobutan-2-yl)amino)-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl)acetamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 943.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.5±3.0 kJ/mol
Flash Point: 524.6±34.3 °C
Index of Refraction: 1.638
Molar Refractivity: 175.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 493.95
ACD/KOC (pH 5.5): 2949.47
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 493.95
ACD/KOC (pH 7.4): 2949.47
Polar Surface Area: 132 Å2
Polarizability: 69.6±0.5 10-24cm3
Surface Tension: 60.3±5.0 dyne/cm
Molar Volume: 488.5±5.0 cm3

Click to predict properties on the Chemicalize site


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