ChemSpider 2D Image | (3R,11S)-N-[3-(1-Azepanyl)propyl]-7-benzyl-3-isopropyl-5,8,13-trioxo-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1,4,7,12-benzoxatriazacyclopentadecine-11-carboxamide | C35H49N5O5

(3R,11S)-N-[3-(1-Azepanyl)propyl]-7-benzyl-3-isopropyl-5,8,13-trioxo-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1,4,7,12-benzoxatriazacyclopentadecine-11-carboxamide

  • Molecular FormulaC35H49N5O5
  • Average mass619.794 Da
  • Monoisotopic mass619.373352 Da
  • ChemSpider ID80823527

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R,11S)-N-[3-(1-Azepanyl)propyl]-7-benzyl-3-isopropyl-5,8,13-trioxo-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1,4,7,12-benzoxatriazacyclopentadecin-11-carboxamid [German] [ACD/IUPAC Name]
(3R,11S)-N-[3-(1-Azepanyl)propyl]-7-benzyl-3-isopropyl-5,8,13-trioxo-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1,4,7,12-benzoxatriazacyclopentadecine-11-carboxamide [ACD/IUPAC Name]
(3R,11S)-N-[3-(1-Azépanyl)propyl]-7-benzyl-3-isopropyl-5,8,13-trioxo-2,3,4,5,6,7,8,9,10,11,12,13-dodécahydro-1,4,7,12-benzoxatriazacyclopentadécine-11-carboxamide [French] [ACD/IUPAC Name]
1,4,7,12-Benzoxatriazacyclopentadecine-11-carboxamide, N-[3-(hexahydro-1H-azepin-1-yl)propyl]-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-3-(1-methylethyl)-5,8,13-trioxo-7-(phenylmethyl)-, (3R,11S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 920.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.9±3.0 kJ/mol
Flash Point: 510.3±34.3 °C
Index of Refraction: 1.535
Molar Refractivity: 172.7±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 2.20
ACD/LogD (pH 5.5): -0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.64
Polar Surface Area: 120 Å2
Polarizability: 68.5±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 554.3±3.0 cm3

Click to predict properties on the Chemicalize site


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