ChemSpider 2D Image | Benzyl N-[(2R)-3-[4-(N'-hydroxycarbamimidoyl)phenyl]-1-oxo-1-(1-piperidinyl)-2-propanyl]-N~2~-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]-L-alpha-asparaginate | C36H45N5O8S

Benzyl N-[(2R)-3-[4-(N'-hydroxycarbamimidoyl)phenyl]-1-oxo-1-(1-piperidinyl)-2-propanyl]-N2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]-L-α-asparaginate

  • Molecular FormulaC36H45N5O8S
  • Average mass707.836 Da
  • Monoisotopic mass707.298889 Da
  • ChemSpider ID9127852

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Benzyl N-[(2R)-3-[4-(N'-hydroxycarbamimidoyl)phenyl]-1-oxo-1-(1-piperidinyl)-2-propanyl]-N2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]-L-α-asparaginate [ACD/IUPAC Name]
Benzyl-N-[(2R)-3-[4-(N'-hydroxycarbamimidoyl)phenyl]-1-oxo-1-(1-piperidinyl)-2-propanyl]-N2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]-L-α-asparaginat [German] [ACD/IUPAC Name]
Butanoic acid, 4-[[(1R)-1-[[4-[(E)-amino(hydroxyimino)methyl]phenyl]methyl]-2-oxo-2-(1-piperidinyl)ethyl]amino]-3-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]amino]-4-oxo-, phenylmethyl ester, (3S)- [ACD/Index Name]
N-[(2R)-3-[4-(N'-Hydroxycarbamimidoyl)phényl]-1-oxo-1-(1-pipéridinyl)-2-propanyl]-N2-[(4-méthoxy-2,3,6-triméthylphényl)sulfonyl]-L-α-asparaginate de benzyle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.619
Molar Refractivity: 188.5±0.5 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 4
ACD/LogP: 6.99
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2599.38
ACD/KOC (pH 5.5): 9119.62
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 2919.19
ACD/KOC (pH 7.4): 10241.61
Polar Surface Area: 198 Å2
Polarizability: 74.7±0.5 10-24cm3
Surface Tension: 51.3±7.0 dyne/cm
Molar Volume: 537.1±7.0 cm3

Click to predict properties on the Chemicalize site


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