ChemSpider 2D Image | 1,3-Thiazol-5-ylmethyl {(2S,4S,5S)-5-[(N-{ethyl[(2-isopropyl-1,3-thiazol-4-yl)methyl]carbamoyl}alanyl)amino]-4-hydroxy-1,6-diphenyl-2-hexanyl}carbamate | C36H46N6O5S2

1,3-Thiazol-5-ylmethyl {(2S,4S,5S)-5-[(N-{ethyl[(2-isopropyl-1,3-thiazol-4-yl)methyl]carbamoyl}alanyl)amino]-4-hydroxy-1,6-diphenyl-2-hexanyl}carbamate

  • Molecular FormulaC36H46N6O5S2
  • Average mass706.918 Da
  • Monoisotopic mass706.297119 Da
  • ChemSpider ID23227445

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

{(2S,4S,5S)-5-[(N-{Éthyl[(2-isopropyl-1,3-thiazol-4-yl)méthyl]carbamoyl}alanyl)amino]-4-hydroxy-1,6-diphényl-2-hexanyl}carbamate de 1,3-thiazol-5-ylméthyle [French] [ACD/IUPAC Name]
1,3-thiazol-5-ylmethyl [(2S,4S,5S)-5-{[N-(ethyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)alanyl]amino}-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
1,3-Thiazol-5-ylmethyl {(2S,4S,5S)-5-[(N-{ethyl[(2-isopropyl-1,3-thiazol-4-yl)methyl]carbamoyl}alanyl)amino]-4-hydroxy-1,6-diphenyl-2-hexanyl}carbamate [ACD/IUPAC Name]
1,3-Thiazol-5-ylmethyl-{(2S,4S,5S)-5-[(N-{ethyl[(2-isopropyl-1,3-thiazol-4-yl)methyl]carbamoyl}alanyl)amino]-4-hydroxy-1,6-diphenyl-2-hexanyl}carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1S,3S,4S)-4-[[2-[[[ethyl[[2-(1-methylethyl)-4-thiazolyl]methyl]amino]carbonyl]amino]-1-oxopropyl]amino]-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]-, 5-thiazolylmethyl ester [ACD/Index Name]
((1S,3S,4S)-1-Benzyl-4-{2-[3-ethyl-3-(2-isopropyl-thiazol-4-ylmethyl)-ureido]-propionylamino}-3-hydroxy-5-phenyl-pentyl)-carbamic acid thiazol-5-ylmethyl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL435239/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 947.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.4±3.0 kJ/mol
Flash Point: 526.5±34.3 °C
Index of Refraction: 1.604
Molar Refractivity: 194.3±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1740.77
ACD/KOC (pH 5.5): 7258.91
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1743.04
ACD/KOC (pH 7.4): 7268.39
Polar Surface Area: 202 Å2
Polarizability: 77.0±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 564.9±3.0 cm3

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