ChemSpider 2D Image | [{2-[({[(3R)-1-{8-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-oxo-3-[(E)-2-(1H-tetrazol-5-yl)ethenyl]-4H-pyrido[1,2-a]pyrimidin-2-yl}piperidin-3-yl]oxy}carbonyl)amino]ethyl}(dimethyl)ammonio]acetate | C31H39N11O6S

[{2-[({[(3R)-1-{8-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-oxo-3-[(E)-2-(1H-tetrazol-5-yl)ethenyl]-4H-pyrido[1,2-a]pyrimidin-2-yl}piperidin-3-yl]oxy}carbonyl)amino]ethyl}(dimethyl)ammonio]acetate

  • Molecular FormulaC31H39N11O6S
  • Average mass693.776 Da
  • Monoisotopic mass693.280518 Da
  • ChemSpider ID23301661

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(Dimethyl{2-[({[(3R)-1-(8-{[4-(2-methyl-2-propanyl)-1,3-thiazol-2-yl]carbamoyl}-4-oxo-3-[(E)-2-(1H-tetrazol-5-yl)vinyl]-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-piperidinyl]oxy}carbonyl)amino]ethyl}ammonio)a cetat [German] [ACD/IUPAC Name]
(Dimethyl{2-[({[(3R)-1-(8-{[4-(2-methyl-2-propanyl)-1,3-thiazol-2-yl]carbamoyl}-4-oxo-3-[(E)-2-(1H-tetrazol-5-yl)vinyl]-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-piperidinyl]oxy}carbonyl)amino]ethyl}ammonio)a cetate [ACD/IUPAC Name]
(Diméthyl{2-[({[(3R)-1-(8-{[4-(2-méthyl-2-propanyl)-1,3-thiazol-2-yl]carbamoyl}-4-oxo-3-[(E)-2-(1H-tétrazol-5-yl)vinyl]-4H-pyrido[1,2-a]pyrimidin-2-yl)-3-pipéridinyl]oxy}carbonyl)amino]éthyl}ammonio)a cétate [French] [ACD/IUPAC Name]
[{2-[({[(3R)-1-{8-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-oxo-3-[(E)-2-(1H-tetrazol-5-yl)ethenyl]-4H-pyrido[1,2-a]pyrimidin-2-yl}piperidin-3-yl]oxy}carbonyl)amino]ethyl}(dimethyl)ammonio]acetate
Ethanaminium, N-(carboxymethyl)-2-[[[[(3R)-1-[8-[[[4-(1,1-dimethylethyl)-2-thiazolyl]amino]carbonyl]-4-oxo-3-[(E)-2-(1H-tetrazol-5-yl)ethenyl]-4H-pyrido[1,2-a]pyrimidin-2-yl]-3-piperidinyl]oxy]carbony l]amino]-N,N-dimethyl-, inner salt [ACD/Index Name]
ethanaminium, N-(carboxymethyl)-2-[[[[(3R)-1-[8-[[[4-(1,1-dimethylethyl)-2-thiazolyl]amino]carbonyl]-4-oxo-3-[(E)-2-(1H-tetrazol-5-yl)ethenyl]-4H-pyrido[1,2-a]pyrimidin-2-yl]-3-piperidinyl]oxy]carbonyl]amino]-N,N-dimethyl-, inner salt
[[2-({[((3R)-1-{8-{[(4-tert-butyl-1,3-thiazol-2-yl)amino]carbonyl}-4-oxo-3-[(E)-2-(1H-tetrazol-5-yl)vinyl]-4H-pyrido[1,2-a]pyrimidin-2-yl}piperidin-3-yl)oxy]carbonyl}amino)ethyl](dimethyl)ammonio]acetate
2-[2-[[(3R)-1-[8-[(4-Tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-oxo-3-[(E)-2-(2H-tetrazol-5-yl)ethenyl]pyrido[1,2-a]pyrimidin-2-yl]piperidin-3-yl]oxycarbonylamino]ethyl-dimethylazaniumyl]acetate
957471-96-4 [RN]
D13-9001

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 17
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: -1.83
ACD/LogD (pH 5.5): -4.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 239 Å2
Polarizability:
Surface Tension:
Molar Volume:

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