Found 1 result

Search term: DXVZHGSXTJTODF-AQNXPRMDSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (4S,7R)-N,N-Dimethyl-7-({1-[4-(methylamino)-4-oxobutanoyl]-L-prolyl}amino)-6,10-dioxo-1,3,4,5,6,7,8,10-octahydro-9,2,5-benzoxathiazacyclododecine-4-carboxamide | C26H35N5O7S

(4S,7R)-N,N-Dimethyl-7-({1-[4-(methylamino)-4-oxobutanoyl]-L-prolyl}amino)-6,10-dioxo-1,3,4,5,6,7,8,10-octahydro-9,2,5-benzoxathiazacyclododecine-4-carboxamide

  • Molecular FormulaC26H35N5O7S
  • Average mass561.650 Da
  • Monoisotopic mass561.225708 Da
  • ChemSpider ID129248036

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4S,7R)-N,N-Dimethyl-7-({1-[4-(methylamino)-4-oxobutanoyl]-L-prolyl}amino)-6,10-dioxo-1,3,4,5,6,7,8,10-octahydro-9,2,5-benzoxathiazacyclododecin-4-carboxamid [German] [ACD/IUPAC Name]
(4S,7R)-N,N-Dimethyl-7-({1-[4-(methylamino)-4-oxobutanoyl]-L-prolyl}amino)-6,10-dioxo-1,3,4,5,6,7,8,10-octahydro-9,2,5-benzoxathiazacyclododecine-4-carboxamide [ACD/IUPAC Name]
(4S,7R)-N,N-Diméthyl-7-({1-[4-(méthylamino)-4-oxobutanoyl]-L-prolyl}amino)-6,10-dioxo-1,3,4,5,6,7,8,10-octahydro-9,2,5-benzoxathiazacyclododécine-4-carboxamide [French] [ACD/IUPAC Name]
9,2,5-Benzoxathiaazacyclododecine-4-carboxamide, 1,3,4,5,6,7,8,10-octahydro-N,N-dimethyl-7-[[[(2S)-1-[4-(methylamino)-1,4-dioxobutyl]-2-pyrrolidinyl]carbonyl]amino]-6,10-dioxo-, (4S,7R)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1010.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 147.7±3.0 kJ/mol
Flash Point: 564.8±34.3 °C
Index of Refraction: 1.611
Molar Refractivity: 144.4±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -1.93
ACD/LogD (pH 5.5): -0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.30
ACD/LogD (pH 7.4): -0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.30
Polar Surface Area: 180 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 64.6±5.0 dyne/cm
Molar Volume: 415.9±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement