Found 1 result

Search term: OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=NC#N)cc1 (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | {(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-ylidene}cyanamide | C36H38N4O4

{(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-ylidene}cyanamide

  • Molecular FormulaC36H38N4O4
  • Average mass590.711 Da
  • Monoisotopic mass590.289307 Da
  • ChemSpider ID412299

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

{(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-yliden}cyanamid [German] [ACD/IUPAC Name]
{(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-ylidene}cyanamide [ACD/IUPAC Name]
{(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxyméthyl)benzyl]-1,3-diazépan-2-ylidène}cyanamide [French] [ACD/IUPAC Name]
{[4-R(-4-α,5-α,6-β,7-β)]-HEXAHYDRO-5,6-BIS(HYDROXY)-1,3-BIS(4-HYDROXYMETHYL)METHYL]-4,7-BIS(PHENYLMETHYL)-2H-1,3-DIAZEPIN-2-YLIDENE]CYANAMIDE}
Cyanamide, N-[(4R,5S,6S,7R)-hexahydro-5,6-dihydroxy-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-4,7-bis(phenylmethyl)-2H-1,3-diazepin-2-ylidene]- [ACD/Index Name]
[4R-(4α,5α,6β,7β)]-Hexahydro-5,6-dihydroxy-1,3-bis[(4-hydroxymethylphenyl)methyl]-4,7-bis(phenylmethyl)-2H-1,3-diazepin-2-ylidene]cyanamide
CNG
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL286777/
Q82
Q8261

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

AIDS059653 [DBID]
AIDS-059653 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 796.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 121.4±3.0 kJ/mol
Flash Point: 435.3±35.7 °C
Index of Refraction: 1.635
Molar Refractivity: 172.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 183.07
ACD/KOC (pH 5.5): 1449.43
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 183.07
ACD/KOC (pH 7.4): 1449.42
Polar Surface Area: 124 Å2
Polarizability: 68.2±0.5 10-24cm3
Surface Tension: 51.6±7.0 dyne/cm
Molar Volume: 480.6±7.0 cm3

Click to predict properties on the Chemicalize site


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