ChemSpider 2D Image | (2R)-2-Benzyl-N~1~-[(2S)-1-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-8-nonyn-2-yl]amino}-1-oxo-3-(1,3-thiazol-4-yl)-2-propanyl]-N~4~-methyl-N~4~-[2-(methylamino)ethyl]succinamide | C36H53N5O5S

(2R)-2-Benzyl-N1-[(2S)-1-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-8-nonyn-2-yl]amino}-1-oxo-3-(1,3-thiazol-4-yl)-2-propanyl]-N4-methyl-N4-[2-(methylamino)ethyl]succinamide

  • Molecular FormulaC36H53N5O5S
  • Average mass667.901 Da
  • Monoisotopic mass667.376770 Da
  • ChemSpider ID8465705

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R)-2-Benzyl-N1-[(2S)-1-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-8-nonin-2-yl]amino}-1-oxo-3-(1,3-thiazol-4-yl)-2-propanyl]-N4-methyl-N4-[2-(methylamino)ethyl]succinamid [German] [ACD/IUPAC Name]
(2R)-2-Benzyl-N1-[(2S)-1-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-8-nonyn-2-yl]amino}-1-oxo-3-(1,3-thiazol-4-yl)-2-propanyl]-N4-methyl-N4-[2-(methylamino)ethyl]succinamide [ACD/IUPAC Name]
(2R)-2-Benzyl-N1-[(2S)-1-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-8-nonyn-2-yl]amino}-1-oxo-3-(1,3-thiazol-4-yl)-2-propanyl]-N4-méthyl-N4-[2-(méthylamino)éthyl]succinamide [French] [ACD/IUPAC Name]
Butanediamide, N1-[(1S)-2-[[(1S,2R,3S)-1-(cyclohexylmethyl)-2,3-dihydroxy-7-octyn-1-yl]amino]-2-oxo-1-(4-thiazolylmethyl)ethyl]-N4-methyl-N4-[2-(methylamino)ethyl]-2-(phenylmethyl)-, (2R)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 910.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.7±3.0 kJ/mol
Flash Point: 504.6±34.3 °C
Index of Refraction: 1.568
Molar Refractivity: 185.8±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: 3.16
ACD/LogD (pH 5.5): -0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.30
Polar Surface Area: 172 Å2
Polarizability: 73.6±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 567.5±3.0 cm3

Click to predict properties on the Chemicalize site


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