ChemSpider 2D Image | (13S,16S)-16-Benzyl-13-[(2S)-2-butanyl]-2-methyl-7-[(3R)-1,2,3,4-tetrahydro-3-isoquinolinylcarbonyl]-5,6,7,8,9,10,12,13,15,16-decahydro[1,2,4]triazolo[1,5-d][1,4,7,10]tetraazacyclotetradecine-11,14-di one | C33H43N7O3

(13S,16S)-16-Benzyl-13-[(2S)-2-butanyl]-2-methyl-7-[(3R)-1,2,3,4-tetrahydro-3-isoquinolinylcarbonyl]-5,6,7,8,9,10,12,13,15,16-decahydro[1,2,4]triazolo[1,5-d][1,4,7,10]tetraazacyclotetradecine-11,14-di one

  • Molecular FormulaC33H43N7O3
  • Average mass585.740 Da
  • Monoisotopic mass585.342712 Da
  • ChemSpider ID123954074

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(13S,16S)-16-Benzyl-13-[(2S)-2-butanyl]-2-methyl-7-[(3R)-1,2,3,4-tetrahydro-3-isochinolinylcarbonyl]-5,6,7,8,9,10,12,13,15,16-decahydro[1,2,4]triazolo[1,5-d][1,4,7,10]tetraazacyclotetradecin-11,14-dio n [German] [ACD/IUPAC Name]
(13S,16S)-16-Benzyl-13-[(2S)-2-butanyl]-2-méthyl-7-[(3R)-1,2,3,4-tétrahydro-3-isoquinoléinylcarbonyl]-5,6,7,8,9,10,12,13,15,16-décahydro[1,2,4]triazolo[1,5-d][1,4,7,10]tétraazacyclotétradécine-11,14-d ione [French] [ACD/IUPAC Name]
(13S,16S)-16-Benzyl-13-[(2S)-2-butanyl]-2-methyl-7-[(3R)-1,2,3,4-tetrahydro-3-isoquinolinylcarbonyl]-5,6,7,8,9,10,12,13,15,16-decahydro[1,2,4]triazolo[1,5-d][1,4,7,10]tetraazacyclotetradecine-11,14-di one [ACD/IUPAC Name]
[1,2,4]Triazolo[1,5-d][1,4,7,10]tetraazacyclotetradecine-11,14-dione, 5,6,7,8,9,10,12,13,15,16-decahydro-2-methyl-13-[(1S)-1-methylpropyl]-16-(phenylmethyl)-7-[[(3R)-1,2,3,4-tetrahydro-3-isoquinolinyl ]carbonyl]-, (13S,16S)- [ACD/Index 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: 1.656
Molar Refractivity: 167.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.88
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 8.08
ACD/KOC (pH 7.4): 95.64
Polar Surface Area: 121 Å2
Polarizability: 66.2±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 454.6±7.0 cm3

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