ChemSpider 2D Image | (6R,7S)-7-{[(Carbamoylamino)(2-thienyl)acetyl]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 | C18H20N8O6S3

(6R,7S)-7-{[(Carbamoylamino)(2-thienyl)acetyl]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 FormulaC18H20N8O6S3
  • Average mass540.596 Da
  • Monoisotopic mass540.066772 Da
  • ChemSpider ID166506

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(6R,7S)-7-{[(Carbamoylamino)(2-thienyl)acetyl]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]
(6R,7S)-7-{[(Carbamoylamino)(2-thienyl)acetyl]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-[[2-[(aminocarbonyl)amino]-2-(2-thienyl)acetyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, (6R,7S)- [ACD/Index Name]
Acide (6R,7S)-7-{[2-(carbamoylamino)-2-(2-thiényl)acétyl]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]
(6R,7S)-7-[[2-(Carbamoylamino)-2-thiophen-2-ylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
(6R,7S)-7-{[(CARBAMOYLAMINO)(THIOPHEN-2-YL)ACETYL]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
5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((((aminocarbonyl)amino)-2-thienylacetyl)amino)-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, (6R-(6α,7α,7(S*)))-
65700-47-2 [RN]
SQ 14,359

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

SQ 14359 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.851
Molar Refractivity: 129.6±0.5 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 0.98
ACD/LogD (pH 5.5): -3.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 274 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 93.0±7.0 dyne/cm
Molar Volume: 289.9±7.0 cm3

Click to predict properties on the Chemicalize site


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