ChemSpider 2D Image | (4R,5S,6S,7R)-1-[(3-Amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-butyl-5,6-dihydroxy-1,3-diazepan-2-one | C31H37N5O3

(4R,5S,6S,7R)-1-[(3-Amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-butyl-5,6-dihydroxy-1,3-diazepan-2-one

  • Molecular FormulaC31H37N5O3
  • Average mass527.657 Da
  • Monoisotopic mass527.289612 Da
  • ChemSpider ID413268

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4R,5S,6S,7R)-1-[(3-Amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-butyl-5,6-dihydroxy-1,3-diazepan-2-on [German] [ACD/IUPAC Name]
(4R,5S,6S,7R)-1-[(3-Amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-butyl-5,6-dihydroxy-1,3-diazepan-2-one [ACD/IUPAC Name]
(4R,5S,6S,7R)-1-[(3-Amino-1H-indazol-5-yl)méthyl]-4,7-dibenzyl-3-butyl-5,6-dihydroxy-1,3-diazépan-2-one [French] [ACD/IUPAC Name]
2H-1,3-Diazepin-2-one, 1-[(3-amino-1H-indazol-5-yl)methyl]-3-butylhexahydro-5,6-dihydroxy-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)- [ACD/Index Name]
(4R,5S,6S,7R)-1-(3-Amino-1H-indazol-5-ylmethyl)-4,7-dibenzyl-3-butyl-5,6-dihydroxy-[1,3]diazepan-2-one
(4R,5S,6S,7R)-1-[(3-AMINO-1H-INDAZOL-5-YL)METHYL]-4,7-DIBENZYL-3-BUTYL-5,6-DIHYDROXY-HEXAHYDRO-2H-1,3-DIAZEPIN-2-ONE
(5S,6S,4R,7R)-1-[(3-Amino(1H-indazol-5-yl))methyl]-4,7-bisbenzyl-3-butyl-5,6-dihydroxy-1,3-diazaperhydroepin-2-one
188978-02-1 [RN]
CHEMBL413332
CID 470551
More...

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

AIDS070229 [DBID]
AIDS-070229 [DBID]
DMP 851 [DBID]
DMP-851 [DBID]
XQ-443 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 775.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.4±3.0 kJ/mol
Flash Point: 422.7±32.9 °C
Index of Refraction: 1.675
Molar Refractivity: 154.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 6.09
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1170.62
ACD/KOC (pH 5.5): 5444.41
ACD/LogD (pH 7.4): 4.35
ACD/BCF (pH 7.4): 1189.70
ACD/KOC (pH 7.4): 5533.16
Polar Surface Area: 119 Å2
Polarizability: 61.1±0.5 10-24cm3
Surface Tension: 67.6±3.0 dyne/cm
Molar Volume: 410.2±3.0 cm3

Click to predict properties on the Chemicalize site


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