ChemSpider 2D Image | (2R,6S,12Z,13aS,14aR,16aS)-14a-{[(Cyclopropylsulfonyl)amino]methyl}-6-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrol
o[1,2-a][1,4]diazacyclopentadecin-2-yl 4-fluoro-1,3-dihydro-2H-isoindole-2-carboxylate | C35H48FN5O8S

(2R,6S,12Z,13aS,14aR,16aS)-14a-{[(Cyclopropylsulfonyl)amino]methyl}-6-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrol o[1,2-a][1,4]diazacyclopentadecin-2-yl 4-fluoro-1,3-dihydro-2H-isoindole-2-carboxylate

  • Molecular FormulaC35H48FN5O8S
  • Average mass717.848 Da
  • Monoisotopic mass717.320740 Da
  • ChemSpider ID24747363
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(2R,6S,12Z,13aS,14aR,16aS)-14a-{[(Cyclopropylsulfonyl)amino]methyl}-6-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrol o[1,2-a][1,4]diazacyclopentadecin-2-yl 4-fluoro-1,3-dihydro-2H-isoindole-2-carboxylate [ACD/IUPAC Name]
(2R,6S,12Z,13aS,14aR,16aS)-14a-{[(Cyclopropylsulfonyl)amino]methyl}-6-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrol o[1,2-a][1,4]diazacyclopentadecin-2-yl-4-fluor-1,3-dihydro-2H-isoindol-2-carboxylat [German] [ACD/IUPAC Name]
2H-Isoindole-2-carboxylic acid, 4-fluoro-1,3-dihydro-, (2R,6S,12Z,13aS,14aR,16aS)-14a-[[(cyclopropylsulfonyl)amino]methyl]-6-[[(1,1-dimethylethoxy)carbonyl]amino]-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,1 6,16a-hexadecahydro-5,16-dioxocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl ester [ACD/Index Name]
4-Fluoro-1,3-dihydro-2H-isoindole-2-carboxylate de (2R,6S,12Z,13aS,14aR,16aS)-14a-{[(cyclopropylsulfonyl)amino]méthyl}-6-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13 a,14,14a,15,16,16a-hexadécahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadécin-2-yle [French] [ACD/IUPAC Name]
(1S,4R,6S,7Z,14S,18R)-14-[(tert-butoxycarbonyl)amino]-4-(cyclopropanesulfonamidomethyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl 4-fluoro-1,3-dihydroisoindole-2-carboxylate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.617
Molar Refractivity: 182.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 50.43
ACD/KOC (pH 5.5): 575.95
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 50.41
ACD/KOC (pH 7.4): 575.78
Polar Surface Area: 172 Å2
Polarizability: 72.2±0.5 10-24cm3
Surface Tension: 63.8±5.0 dyne/cm
Molar Volume: 521.0±5.0 cm3

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