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Search term: VXTSDGOABSRKIR-BLFKHSGCSA-N (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (4S,10S)-3,5-Dioxatricyclo[5.2.1.0~4,8~]dec-10-yl {(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(isobutyl)amino]-3-hydroxy-1-phenyl-2-butanyl}carbamate | C33H42N4O7S2

(4S,10S)-3,5-Dioxatricyclo[5.2.1.04,8]dec-10-yl {(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(isobutyl)amino]-3-hydroxy-1-phenyl-2-butanyl}carbamate

  • Molecular FormulaC33H42N4O7S2
  • Average mass670.839 Da
  • Monoisotopic mass670.249512 Da
  • ChemSpider ID75590223

  • defined stereocentres - 4 of 7 defined stereocentres

More details:

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

(4S,10S)-3,5-Dioxatricyclo[5.2.1.04,8]dec-10-yl {(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(isobutyl)amino]-3-hydroxy-1-phenyl-2-butanyl}carbamate [ACD/IUPAC Name]
(4S,10S)-3,5-Dioxatricyclo[5.2.1.04,8]dec-10-yl-{(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(isobutyl)amino]-3-hydroxy-1-phenyl-2-butanyl}carbamat [German] [ACD/IUPAC Name]
{(2S,3R)-4-[{[2-(Cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(isobutyl)amino]-3-hydroxy-1-phényl-2-butanyl}carbamate de (4S,10S)-3,5-dioxatricyclo[5.2.1.04,8]déc-10-yle [French] [ACD/IUPAC Name]
Carbamic acid, N-[(1S,2R)-3-[[[2-(cyclopropylamino)-6-benzothiazolyl]sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-, (7aS,8S)-hexahydro-3,5-methano-4H-furo[2,3-b]pyran-8-yl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.668
Molar Refractivity: 176.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 4.87
ACD/BCF (pH 5.5): 2942.01
ACD/KOC (pH 5.5): 10565.15
ACD/LogD (pH 7.4): 4.87
ACD/BCF (pH 7.4): 2955.24
ACD/KOC (pH 7.4): 10612.67
Polar Surface Area: 176 Å2
Polarizability: 69.8±0.5 10-24cm3
Surface Tension: 71.0±5.0 dyne/cm
Molar Volume: 472.6±5.0 cm3

Click to predict properties on the Chemicalize site


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