(2s,4r)-n-[(1s,2s)-2-chloro-1-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide (CED0066869)

Record Information
Version1.0
Creation Date2026-08-20 01:33:09 UTC
Update Date2026-08-20 01:33:09 UTC
Accession NumberCHEM197290
Identification
Common Name(2s,4r)-n-[(1s,2s)-2-chloro-1-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
ClassSmall Molecule
Description
(2s,4r)-n-[(1s,2s)-2-chloro-1-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This compound has the formula C18H33ClN2O5S and an average molecular weight of 425.00 g/mol. The substance is found in or released from 13 recorded sources. These include electrical and electronic equipment, such as antennas, magnets, radio transmission systems, television systems, and thin magnetic films, among one other source. It is also associated with household cleaning and consumer products, specifically tobacco pipes, pipe accessories, other smoking requisites, and non-electric simulated smoking devices. Additionally, it is found in food, food processing and cookware, including the processing of meats and the preparation of wort and vinegar. In terms of health effects, this compound is used as a treatment for pneumonia (PMC4169790) and osteomyelitis (PMC4169790). It is further utilized for the treatment of malaria (PMC1492602), Lemierre's syndrome (PMC1492602), fever (PMC1492602), chills (PMC1492602), headache (PMC1492602), and rash (PMC1492602).
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC18H33ClN2O5S
Average Molecular Mass425.000 g/mol
Monoisotopic Mass424.180 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10+,11-,12+,13-,14+,15+,16+,18+/m0/s1
InChI KeyKDLRVYVGXIQJDK-AWPVFWJPSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00b9-0252900000-2254bf9c796a153450b9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-2940000000-1fdb89b36ba4c00702a9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-5900000000-3d2d9fcc4ca24ef1ed7eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fka-9456300000-91a0536cf229efc7485eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000b-9312100000-7aa19239c8a21976d0deNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kg-9610000000-4db0493cafa43fc79894Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
3129.0Log mg/kg[1800:5600]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
malariais_treatment_forNot AvailablePMC1492602
feveris_treatment_forNot AvailablePMC1492602
headacheis_treatment_forNot AvailablePMC1492602
rashis_treatment_forNot AvailablePMC1492602
pneumoniais_treatment_forNot AvailablePMC4169790 , PMC4169790
chillsis_treatment_forNot AvailablePMC1492602
osteomyelitisis_treatment_forNot AvailablePMC4169790 , PMC4169790
Lemierre's syndromeis_treatment_forNot AvailablePMC1492602
osteonecrosisis_treatment_forNot AvailablePMC6966576 , PMC7908594
mastitisis_treatment_forNot AvailablePMC12453394
septic arthritisis_treatment_forNot AvailablePMC4169790
myositisis_treatment_forNot AvailablePMC7252284
Exposure Sources
Source IDSourceSectorReference
506AntennasElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
538Thin Magnetic FilmsElectrical & Electronic EquipmentNot Available
539Video GamesElectrical & Electronic EquipmentNot Available
548Preparation Of VinegarFood, food processing & cookwareNot Available
550Preparation Of WortFood, food processing & cookwareNot Available
552Processing MeatsFood, food processing & cookwareNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
566Tobacco PipesHousehold cleaning & consumer productsNot Available
578Making CigarsIndustrial manufacturing & chemical processingNot Available
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
620Card GamesRecreation & sports surfacesNot Available
630ToysRecreation & sports surfacesNot Available
631Anthraquinone DyesTextiles, leather & furnishingsNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
658Touch FastenersTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureNon-lysosomal glucosylceramidaseQ69ZF3Mus musculusPredicted (SEA)19.3845
Click to view 3D structureNon-lysosomal glucosylceramidaseQ9HCG7HumansPredicted (SEA)147.602
Lysosomal alpha-glucosidase structureClick to view 3D structureLysosomal alpha-glucosidaseP10253HumansPredicted (SEA)66.8725
Maltase-glucoamylase structureClick to view 3D structureMaltase-glucoamylaseO43451HumansPredicted (SEA)244.524
Click to view 3D structureSucrase-isomaltaseB5THE3Mus musculusPredicted (SEA)55.5843
Click to view 3D structureLysosomal alpha-glucosidaseP70699Mus musculusPredicted (SEA)50.4463
Click to view 3D structureSolute carrier organic anion transporter family member 2B1Q9JHI3Rattus norvegicusPredicted (SEA)74.7353
Click to view 3D structureSucrase-isomaltase, intestinalP23739Rattus norvegicusPredicted (SEA)63.6807
Click to view 3D structureP-selectinQ01102Mus musculusPredicted (SEA)134.523
Click to view 3D structureE-selectinQ00690Mus musculusPredicted (SEA)134.523
Click to view 3D structureL-selectinP18337Mus musculusPredicted (SEA)134.523
Click to view 3D structureCeramide glucosyltransferaseO88693Mus musculusPredicted (SEA)282.359
Lysosomal acid glucosylceramidase structureClick to view 3D structureLysosomal acid glucosylceramidaseP04062HumansPredicted (SEA)1750.91
G-protein coupled bile acid receptor 1 structureClick to view 3D structureG-protein coupled bile acid receptor 1Q8TDU6HumansPredicted (SEA)5140.46
Isoleucine--tRNA ligase structureClick to view 3D structureIsoleucine--tRNA ligaseP56690Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)Predicted (SEA)32.541
Click to view 3D structureS-adenosylmethionine synthase isoform type-1P13444Rattus norvegicusPredicted (SEA)118.72
Click to view 3D structurePeptide deformylase 1A, chloroplastic/mitochondrialQ9FV53Arabidopsis thalianaPredicted (SEA)322.374
Prostacyclin receptor structureClick to view 3D structureProstacyclin receptorP43119HumansPredicted (SEA)5975.08
Click to view 3D structureLysosomal alpha-glucosidaseQ6P7A9Rattus norvegicusPredicted (SEA)60.2553
Click to view 3D structurePhospho-N-acetylmuramoyl-pentapeptide-transferaseQ03521Bacillus subtilis (strain 168)Predicted (SEA)254.022
Prostaglandin E2 receptor EP2 subtype structureClick to view 3D structureProstaglandin E2 receptor EP2 subtypeP43116HumansPredicted (SEA)6629.17
Prostaglandin E2 receptor EP4 subtype structureClick to view 3D structureProstaglandin E2 receptor EP4 subtypeP35408HumansPredicted (SEA)6707.41
Prostaglandin E2 receptor EP3 subtype structureClick to view 3D structureProstaglandin E2 receptor EP3 subtypeP43115HumansPredicted (SEA)6663.82
Click to view 3D structureProstaglandin E2 receptor EP1 subtypeP34995HumansPredicted (SEA)6452.61
Click to view 3D structureProstaglandin E2 receptor EP1 subtypeP35375Mus musculusPredicted (SEA)4500.46
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available