ChemSpider 2D Image | Dibenzyl [(E)-(3-{(2S)-2-[({(3S)-3-[(benzylsulfonyl)amino]-2-oxo-1-azepanyl}acetyl)amino]-3-hydroxypropyl}-1-piperidinyl)methylylidene]biscarbamate | C40H50N6O9S

Dibenzyl [(E)-(3-{(2S)-2-[({(3S)-3-[(benzylsulfonyl)amino]-2-oxo-1-azepanyl}acetyl)amino]-3-hydroxypropyl}-1-piperidinyl)methylylidene]biscarbamate

  • Molecular FormulaC40H50N6O9S
  • Average mass790.925 Da
  • Monoisotopic mass790.335999 Da
  • ChemSpider ID9018301

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

[(E)-(3-{(2S)-2-[(2-{(3S)-3-[(Benzylsulfonyl)amino]-2-oxo-1-azépanyl}acétyl)amino]-3-hydroxypropyl}-1-pipéridinyl)méthylylidène]biscarbamate de dibenzyle [French] [ACD/IUPAC Name]
Carbamic acid, N,N'-[(E)-[3-[(2S)-2-[[2-[(3S)-hexahydro-2-oxo-3-[[(phenylmethyl)sulfonyl]amino]-1H-azepin-1-yl]acetyl]amino]-3-hydroxypropyl]-1-piperidinyl]methylidyne]bis-, bis(phenylmethyl) ester [ACD/Index Name]
Dibenzyl [(E)-(3-{(2S)-2-[({(3S)-3-[(benzylsulfonyl)amino]-2-oxo-1-azepanyl}acetyl)amino]-3-hydroxypropyl}-1-piperidinyl)methylylidene]biscarbamate [ACD/IUPAC Name]
Dibenzyl-[(E)-(3-{(2S)-2-[({(3S)-3-[(benzylsulfonyl)amino]-2-oxo-1-azepanyl}acetyl)amino]-3-hydroxypropyl}-1-piperidinyl)methylyliden]biscarbamat [German] [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: 1.632
Molar Refractivity: 211.1±0.5 cm3
#H bond acceptors: 15
#H bond donors: 4
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 2
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 198.02
ACD/KOC (pH 5.5): 1494.54
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 27.24
ACD/KOC (pH 7.4): 205.55
Polar Surface Area: 204 Å2
Polarizability: 83.7±0.5 10-24cm3
Surface Tension: 56.1±7.0 dyne/cm
Molar Volume: 592.0±7.0 cm3

Click to predict properties on the Chemicalize site


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