ChemSpider 2D Image | 2-Methyl-2-propanyl {(3R,6S,9R,13E)-3-[(1S,3R)-4-{[(2S)-1-(butylamino)-3-methyl-1-oxo-2-butanyl]amino}-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl}c arbamate | C31H55N5O7S2

2-Methyl-2-propanyl {(3R,6S,9R,13E)-3-[(1S,3R)-4-{[(2S)-1-(butylamino)-3-methyl-1-oxo-2-butanyl]amino}-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl}c arbamate

  • Molecular FormulaC31H55N5O7S2
  • Average mass673.928 Da
  • Monoisotopic mass673.354309 Da
  • ChemSpider ID7826863

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

{(3R,6S,9R,13E)-3-[(1S,3R)-4-{[(2S)-1-(Butylamino)-3-méthyl-1-oxo-2-butanyl]amino}-1-hydroxy-3-méthyl-4-oxobutyl]-6-méthyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadéc-13-én-9-yl}carbamate de 2-méthyl -2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl {(3R,6S,9R,13E)-3-[(1S,3R)-4-{[(2S)-1-(butylamino)-3-methyl-1-oxo-2-butanyl]amino}-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl}c arbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-{(3R,6S,9R,13E)-3-[(1S,3R)-4-{[(2S)-1-(butylamino)-3-methyl-1-oxo-2-butanyl]amino}-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl}c arbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(3R,6S,9R,13E)-3-[(1S,3R)-4-[[(1S)-1-[(butylamino)carbonyl]-2-methylpropyl]amino]-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl]-, 1 ,1-dimethylethyl ester [ACD/Index Name]
{(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-METHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8-DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}-CARBAMIC ACID TERT-BUTYL ESTER
{(E)-(3r,6s,9r)-3-[(1s,3r)-3-((S)-1 -Butylcarbamoyl-2-Methyl-Propylcarb Amoyl)-1-Hydroxy-Butyl]-6-Methyl-5,8-Dioxo-1,11-Dithia-4,7-Diaza-Cyclo Pentadec-13-En-9-Yl}-Carbamic Acid Tert-Butyl Ester
AXQ
AXQ093

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

Density: 1.2±0.1 g/cm3
Boiling Point: 964.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 159.2±6.0 kJ/mol
Flash Point: 536.9±34.3 °C
Index of Refraction: 1.554
Molar Refractivity: 181.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.38
ACD/KOC (pH 5.5): 342.07
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.37
ACD/KOC (pH 7.4): 341.95
Polar Surface Area: 226 Å2
Polarizability: 71.9±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 566.3±5.0 cm3

Click to predict properties on the Chemicalize site


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