ChemSpider 2D Image | 2-({N-[(2S)-2-{[(4-Amino-1-piperidinyl)carbonyl]oxy}-3-phenylpropanoyl]-L-norvalyl}amino)-1-cyclohexyl-1,2,4-trideoxy-5-S-2-pyridinyl-5-thio-L-threo-pentitol | C36H53N5O5S

2-({N-[(2S)-2-{[(4-Amino-1-piperidinyl)carbonyl]oxy}-3-phenylpropanoyl]-L-norvalyl}amino)-1-cyclohexyl-1,2,4-trideoxy-5-S-2-pyridinyl-5-thio-L-threo-pentitol

  • Molecular FormulaC36H53N5O5S
  • Average mass667.901 Da
  • Monoisotopic mass667.376770 Da
  • ChemSpider ID8524950

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2-({N-[(2S)-2-{[(4-Amino-1-piperidinyl)carbonyl]oxy}-3-phenylpropanoyl]-L-norvalyl}amino)-1-cyclohexyl-1,2,4-trideoxy-5-S-2-pyridinyl-5-thio-L-threo-pentitol [ACD/IUPAC Name]
2-({N-[(2S)-2-{[(4-Amino-1-piperidinyl)carbonyl]oxy}-3-phenylpropanoyl]-L-norvalyl}amino)-1-cyclohexyl-1,2,4-tridesoxy-5-S-2-pyridinyl-5-thio-L-threo-pentitol [German] [ACD/IUPAC Name]
2-({N-[(2S)-2-{[(4-Amino-1-pipéridinyl)carbonyl]oxy}-3-phénylpropanoyl]-L-norvalyl}amino)-1-cyclohexyl-1,2,4-tridésoxy-5-S-2-pyridinyl-5-thio-L-thréo-pentitol [French] [ACD/IUPAC Name]
L-threo-Pentitol, 2-[[(2S)-2-[[(2S)-2-[[(4-amino-1-piperidinyl)carbonyl]oxy]-1-oxo-3-phenylpropyl]amino]-1-oxopentyl]amino]-1-cyclohexyl-1,2,4-trideoxy-5-S-2-pyridinyl-5-thio- [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: 897.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.7±3.0 kJ/mol
Flash Point: 496.6±34.3 °C
Index of Refraction: 1.602
Molar Refractivity: 187.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 4
ACD/LogP: 6.00
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 1.39
ACD/KOC (pH 5.5): 5.97
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 12.79
ACD/KOC (pH 7.4): 54.98
Polar Surface Area: 172 Å2
Polarizability: 74.2±0.5 10-24cm3
Surface Tension: 60.2±5.0 dyne/cm
Molar Volume: 546.2±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement