ChemSpider 2D Image | N~2~-[(7S)-7-Acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl]-N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-L-alloisoleucinamide | C33H41N5O6S

N2-[(7S)-7-Acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl]-N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-L-alloisoleucinamide

  • Molecular FormulaC33H41N5O6S
  • Average mass635.773 Da
  • Monoisotopic mass635.277771 Da
  • ChemSpider ID60552765

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

N2-[(7S)-7-Acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl]-N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-L-alloisoleucinamid [German] [ACD/IUPAC Name]
N2-[(7S)-7-Acetamido-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-10-yl]-N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-L-alloisoleucinamide [ACD/IUPAC Name]
N2-[(7S)-7-Acétamido-1,2,3-triméthoxy-9-oxo-5,6,7,9-tétrahydrobenzo[a]heptalén-10-yl]-N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-L-alloisoleucinamide [French] [ACD/IUPAC Name]
Pentanamide, 2-[[(7S)-7-(acetylamino)-5,6,7,9-tetrahydro-1,2,3-trimethoxy-9-oxobenzo[a]heptalen-10-yl]amino]-N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-3-methyl-, (2S,3R)- [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.619
Molar Refractivity: 170.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 169.50
ACD/KOC (pH 5.5): 1371.55
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 167.35
ACD/KOC (pH 7.4): 1354.15
Polar Surface Area: 169 Å2
Polarizability: 67.5±0.5 10-24cm3
Surface Tension: 62.1±5.0 dyne/cm
Molar Volume: 485.4±5.0 cm3

Click to predict properties on the Chemicalize site


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