ChemSpider 2D Image | 2-Methyl-2-propanyl {(3S,13S,16aS,17aR,17bS)-3-[(allylamino)(oxo)acetyl]-17,17-dimethyl-1,14-dioxohexadecahydro-2H,12H-cyclopropa[3,4]pyrrolo[1,2-e][1,5,8]oxadiazacyclohexadecin-13-yl}carbamate | C29H46N4O7

2-Methyl-2-propanyl {(3S,13S,16aS,17aR,17bS)-3-[(allylamino)(oxo)acetyl]-17,17-dimethyl-1,14-dioxohexadecahydro-2H,12H-cyclopropa[3,4]pyrrolo[1,2-e][1,5,8]oxadiazacyclohexadecin-13-yl}carbamate

  • Molecular FormulaC29H46N4O7
  • Average mass562.698 Da
  • Monoisotopic mass562.336670 Da
  • ChemSpider ID24713449

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

{(3S,13S,16aS,17aR,17bS)-3-[2-(Allylamino)-2-oxoacétyl]-17,17-diméthyl-1,14-dioxohexadécahydro-2H,12H-cyclopropa[3,4]pyrrolo[1,2-e][1,5,8]oxadiazacyclohexadécin-13-yl}carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl {(3S,13S,16aS,17aR,17bS)-3-[(allylamino)(oxo)acetyl]-17,17-dimethyl-1,14-dioxohexadecahydro-2H,12H-cyclopropa[3,4]pyrrolo[1,2-e][1,5,8]oxadiazacyclohexadecin-13-yl}carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-{(3S,13S,16aS,17aR,17bS)-3-[(allylamino)(oxo)acetyl]-17,17-dimethyl-1,14-dioxohexadecahydro-2H,12H-cyclopropa[3,4]pyrrolo[1,2-e][1,5,8]oxadiazacyclohexadecin-13-yl}carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(3S,13S,16aS,17aR,17bS)-3-[1,2-dioxo-2-(2-propen-1-ylamino)ethyl]hexadecahydro-17,17-dimethyl-1,14-dioxo-2H,12H-cyclopropa[3,4]pyrrolo[1,2-e][1,5,8]oxadiazacyclohexadecin-13-yl]-, 1, 1-dimethylethyl ester [ACD/Index Name]
Macrocyclic Peptidomimetic, 22

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.545
Molar Refractivity: 148.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.36
ACD/KOC (pH 5.5): 473.56
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.35
ACD/KOC (pH 7.4): 473.44
Polar Surface Area: 143 Å2
Polarizability: 59.0±0.5 10-24cm3
Surface Tension: 50.2±5.0 dyne/cm
Molar Volume: 470.5±5.0 cm3

Click to predict properties on the Chemicalize site


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