ChemSpider 2D Image | tert-butyl {(3R,6S,9R,13Z)-3-[(1S,3R)-4-{[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]amino}-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl}carbamate | C31H55N5O7S2

tert-butyl {(3R,6S,9R,13Z)-3-[(1S,3R)-4-{[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]amino}-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl}carbamate

  • Molecular FormulaC31H55N5O7S2
  • Average mass673.928 Da
  • Monoisotopic mass673.354309 Da
  • ChemSpider ID10021119

  • 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,13Z)-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,13Z)-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,13Z)-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,13Z)-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]
carbamic acid, N-[(3R,6S,9R,13Z)-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
tert-butyl {(3R,6S,9R,13Z)-3-[(1S,3R)-4-{[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]amino}-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl}carbamate
(3S,6S,9S,1'S,3'R,1''S)-{3-[3-(1-butylcarbamoyl-2-methyl-propylcarbamoyl)-1-hydroxy-butyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diaza-cyclopentadec-13-en-9-yl}-carbamic acid tert-butyl ester
cis-dithia macrocycle compound 41

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


Advertisement