ChemSpider 2D Image | (6S,7S)-7-({N-[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]-D-allothreonyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | C22H29N9O9S2

(6S,7S)-7-({N-[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]-D-allothreonyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

  • Molecular FormulaC22H29N9O9S2
  • Average mass627.651 Da
  • Monoisotopic mass627.152954 Da
  • ChemSpider ID9939528

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(6S,7S)-7-({N-[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]-D-allothreonyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(6S,7S)-7-({N-[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]-D-allothreonyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid [ACD/IUPAC Name]
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R,3R)-2-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-3-hydroxy-1-oxobutyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl ]-8-oxo-, (6S,7S)- [ACD/Index Name]
Acide (6S,7S)-7-({N-[(4-éthyl-2,3-dioxo-1-pipérazinyl)carbonyl]-D-allothréonyl}amino)-7-méthoxy-3-{[(1-méthyl-1H-tétrazol-5-yl)sulfanyl]méthyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.779
Molar Refractivity: 148.5±0.5 cm3
#H bond acceptors: 18
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 0.36
ACD/LogD (pH 5.5): -3.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 280 Å2
Polarizability: 58.9±0.5 10-24cm3
Surface Tension: 82.7±7.0 dyne/cm
Molar Volume: 354.2±7.0 cm3

Click to predict properties on the Chemicalize site


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