ChemSpider 2D Image | 2-Methyl-2-propanyl (6S,9R,10S)-9-isobutyl-6-(methylcarbamoyl)-8-oxo-1-(phenylsulfonyl)-1,7-diazacyclotridecane-10-carboxylate | C28H45N3O6S

2-Methyl-2-propanyl (6S,9R,10S)-9-isobutyl-6-(methylcarbamoyl)-8-oxo-1-(phenylsulfonyl)-1,7-diazacyclotridecane-10-carboxylate

  • Molecular FormulaC28H45N3O6S
  • Average mass551.738 Da
  • Monoisotopic mass551.302917 Da
  • ChemSpider ID9268007

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(6S,9R,10S)-9-Isobutyl-6-(méthylcarbamoyl)-8-oxo-1-(phénylsulfonyl)-1,7-diazacyclotridécane-10-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
1,7-Diazacyclotridecane-10-carboxylic acid, 6-[(methylamino)carbonyl]-9-(2-methylpropyl)-8-oxo-1-(phenylsulfonyl)-, 1,1-dimethylethyl ester, (6S,9R,10S)- [ACD/Index Name]
2-Methyl-2-propanyl (6S,9R,10S)-9-isobutyl-6-(methylcarbamoyl)-8-oxo-1-(phenylsulfonyl)-1,7-diazacyclotridecane-10-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(6S,9R,10S)-9-isobutyl-6-(methylcarbamoyl)-8-oxo-1-(phenylsulfonyl)-1,7-diazacyclotridecan-10-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.507
Molar Refractivity: 148.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 740.57
ACD/KOC (pH 5.5): 3941.26
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 740.57
ACD/KOC (pH 7.4): 3941.26
Polar Surface Area: 130 Å2
Polarizability: 58.9±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 499.7±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement