ChemSpider 2D Image | (7S,10S)-7-(4-Aminobutyl)-10-[(2S)-2-butanyl]-6,9,12-trioxo-14-{[N-(4-piperidinylcarbonyl)glycyl]amino}-5,7,8,9,10,11,12,18-octahydro-6H-dibenzo[b,l][1,5,8,11]oxatriazacyclotetradecine-3-carboxamide | C35H48N8O7

(7S,10S)-7-(4-Aminobutyl)-10-[(2S)-2-butanyl]-6,9,12-trioxo-14-{[N-(4-piperidinylcarbonyl)glycyl]amino}-5,7,8,9,10,11,12,18-octahydro-6H-dibenzo[b,l][1,5,8,11]oxatriazacyclotetradecine-3-carboxamide

  • Molecular FormulaC35H48N8O7
  • Average mass692.805 Da
  • Monoisotopic mass692.364624 Da
  • ChemSpider ID9182158

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(7S,10S)-7-(4-Aminobutyl)-10-[(2S)-2-butanyl]-6,9,12-trioxo-14-{[N-(4-piperidinylcarbonyl)glycyl]amino}-5,7,8,9,10,11,12,18-octahydro-6H-dibenzo[b,l][1,5,8,11]oxatriazacyclotetradecin-3-carboxamid [German] [ACD/IUPAC Name]
(7S,10S)-7-(4-Aminobutyl)-10-[(2S)-2-butanyl]-6,9,12-trioxo-14-{[N-(4-piperidinylcarbonyl)glycyl]amino}-5,7,8,9,10,11,12,18-octahydro-6H-dibenzo[b,l][1,5,8,11]oxatriazacyclotetradecine-3-carboxamide [ACD/IUPAC Name]
(7S,10S)-7-(4-Aminobutyl)-10-[(2S)-2-butanyl]-6,9,12-trioxo-14-{[N-(4-pipéridinylcarbonyl)glycyl]amino}-5,7,8,9,10,11,12,18-octahydro-6H-dibenzo[b,l][1,5,8,11]oxatriazacyclotétradécine-3-carboxamide [French] [ACD/IUPAC Name]
6H-Dibenz[b,l][1,5,8,11]oxatriazacyclotetradecine-3-carboxamide, 7-(4-aminobutyl)-5,7,8,9,10,11,12,18-octahydro-10-[(1S)-1-methylpropyl]-6,9,12-trioxo-14-[[2-[(4-piperidinylcarbonyl)amino]acetyl]amino ]-, (7S,10S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1078.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 158.5±3.0 kJ/mol
Flash Point: 605.9±34.3 °C
Index of Refraction: 1.565
Molar Refractivity: 185.2±0.3 cm3
#H bond acceptors: 15
#H bond donors: 10
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -1.93
ACD/LogD (pH 5.5): -5.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 236 Å2
Polarizability: 73.4±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 568.8±3.0 cm3

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