ChemSpider 2D Image | 4-Amino-N-{(2R)-2-hydroxy-2-[(10S,13S)-10-isopropyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]ethyl}-N-(3-methylbutyl)benzenesulfonamide | C32H48N4O6S

4-Amino-N-{(2R)-2-hydroxy-2-[(10S,13S)-10-isopropyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]ethyl}-N-(3-methylbutyl)benzenesulfonamide

  • Molecular FormulaC32H48N4O6S
  • Average mass616.812 Da
  • Monoisotopic mass616.329468 Da
  • ChemSpider ID392746

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(10s,13s,1'r)-13-[1'-hydroxy-2'-(n-p-aminobenzenesulfonyl-1''-amino-3''-methylbutyl)ethyl]-8,11-dioxo-10-isopropyl-2-oxa-9,12-diazabicyclo [13.2.2]nonadeca-15,17,18-triene
4-Amino-N-{(2R)-2-hydroxy-2-[(10S,13S)-10-isopropyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]ethyl}-N-(3-methylbutyl)benzenesulfonamide [ACD/IUPAC Name]
4-Amino-N-{(2R)-2-hydroxy-2-[(10S,13S)-10-isopropyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.2.2]nonadéca-1(17),15,18-trién-13-yl]éthyl}-N-(3-méthylbutyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Amino-N-{(2R)-2-hydroxy-2-[(10S,13S)-10-isopropyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]ethyl}-N-(3-methylbutyl)benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-amino-N-[(2R)-2-hydroxy-2-[(10S,13S)-10-(1-methylethyl)-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-15,17,18-trien-13-yl]ethyl]-N-(3-methylbutyl)- [ACD/Index Name]
CHEMBL442738
PI9

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.544
Molar Refractivity: 169.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 502.90
ACD/KOC (pH 5.5): 2987.47
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 502.99
ACD/KOC (pH 7.4): 2988.01
Polar Surface Area: 159 Å2
Polarizability: 67.0±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 535.8±3.0 cm3

Click to predict properties on the Chemicalize site


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