ChemSpider 2D Image | (6R,7R)-7-{[{[(Diaminomethylene)carbamoyl]amino}(phenyl)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | C20H22N10O5S2

(6R,7R)-7-{[{[(Diaminomethylene)carbamoyl]amino}(phenyl)acetyl]amino}-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 FormulaC20H22N10O5S2
  • Average mass546.583 Da
  • Monoisotopic mass546.121582 Da
  • ChemSpider ID4956069

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(6R,7R)-7-{[{[(Diaminomethylen)carbamoyl]amino}(phenyl)acetyl]amino}-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]
(6R,7R)-7-{[{[(Diaminomethylene)carbamoyl]amino}(phenyl)acetyl]amino}-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-[[2-[[[(diaminomethylene)amino]carbonyl]amino]-2-phenylacetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, (6R,7R)- [ACD/Index Name]
Acide (6R,7R)-7-[(2-{[(diaminométhylène)carbamoyl]amino}-2-phénylacétyl)amino]-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]
(6R,7R)-7-{2-[(DIAMINOMETHYLIDENECARBAMOYL)AMINO]-2-PHENYLACETAMIDO}-3-{[(1-METHYL-1,2,3,4-TETRAZOL-5-YL)SULFANYL]METHYL}-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID
58801-40-4 [RN]
5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((((((aminoiminomethyl)amino)carbonyl)amino)phenylacetyl)amino)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, (6R-(6α,7β))-
Cephalosporin 112883
Guanylureidocephalosporin

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: 1.861
Molar Refractivity: 134.3±0.5 cm3
#H bond acceptors: 15
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 0.49
ACD/LogD (pH 5.5): -2.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 274 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 94.3±7.0 dyne/cm
Molar Volume: 297.9±7.0 cm3

Click to predict properties on the Chemicalize site


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