(2s)-n-[(2s)-1-[[(2s)-1-[[(2s)-1-[[(2s)-1-[[(2r)-1-[[(2s)-1-[[(2s)-5-(diaminomethylideneamino)-1-[(2s)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1h-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide (CED0310224)

Record Information
Version1.0
Creation Date2026-09-01 08:22:05 UTC
Update Date2026-09-01 08:22:05 UTC
Accession NumberCHEM355941
Identification
Common Name(2s)-n-[(2s)-1-[[(2s)-1-[[(2s)-1-[[(2s)-1-[[(2r)-1-[[(2s)-1-[[(2s)-5-(diaminomethylideneamino)-1-[(2s)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1h-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
ClassSmall Molecule
Description
(2s)-n-[(2s)-1-[[(2s)-1-[[(2s)-1-[[(2s)-1-[[(2r)-1-[[(2s)-1-[[(2s)-5-(diaminomethylideneamino)-1-[(2s)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1h-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide is a chemical compound with the formula C60H86N16O13. With an average molecular weight of 1,239 g/mol, (2s)-n-[(2s)-1-[[(2s)-1-[[(2s)-1-[[(2s)-1-[[(2r)-1-[[(2s)-1-[[(2s)-5-(diaminomethylideneamino)-1-[(2s)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1h-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide is a heavy molecule. This substance has been found in or released from seven recorded sources. These sources include household cleaning and consumer products, specifically non electric simulated smoking devices. Additionally, it is associated with electrical and electronic equipment, including antennas, electric switches, electrically stimulated smoking devices, emergency protective devices, line transmission systems, and one other source.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC60H86N16O13
Average Molecular MassNot Available
Monoisotopic Mass1238.656 g/mol
CAS Registry Number57982-77-1
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(COC(C)(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6
InChI IdentifierInChI=1S/C60H86N16O13/c1-7-64-57(87)48-15-11-23-76(48)58(88)41(14-10-22-65-59(61)62)69-51(81)42(24-33(2)3)70-56(86)47(31-89-60(4,5)6)75-52(82)43(25-34-16-18-37(78)19-17-34)71-55(85)46(30-77)74-53(83)44(26-35-28-66-39-13-9-8-12-38(35)39)72-54(84)45(27-36-29-63-32-67-36)73-50(80)40-20-21-49(79)68-40/h8-9,12-13,16-19,28-29,32-33,40-48,66,77-78H,7,10-11,14-15,20-27,30-31H2,1-6H3,(H,63,67)(H,64,87)(H,68,79)(H,69,81)(H,70,86)(H,71,85)(H,72,84)(H,73,80)(H,74,83)(H,75,82)(H4,61,62,65)/t40-,41-,42-,43-,44-,45-,46-,47+,48-/m0/s1
InChI KeyCUWODFFVMXJOKD-UVLQAERKSA-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
SpectraNot Available
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
559.0Log mg/kg[310:990]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
233BrushesPersonal care & cosmeticsNot Available
506AntennasElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
520Emergency Protective DevicesElectrical & Electronic EquipmentNot Available
525Line Transmission SystemsElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
651Purses Money Bags WalletsTextiles, 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 structureKappa-type opioid receptorP41144Cavia porcellusPredicted (SEA)41.9607
Click to view 3D structureDelta-type opioid receptorP33533Rattus norvegicusPredicted (SEA)34.7986
Click to view 3D structureMu-type opioid receptorP33535Rattus norvegicusPredicted (SEA)59.0097
Click to view 3D structureMu-type opioid receptorP97266Cavia porcellusPredicted (SEA)57.6084
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)71.6991
Click to view 3D structureAlpha-cobratoxinP01391Naja kaouthiaPredicted (SEA)20.4743
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP41143HumansPredicted (SEA)90.0715
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)100.737
Click to view 3D structureDickkopf WNT-signaling pathway inhibitor 1A6I0Z0Rattus norvegicusPredicted (SEA)40.5594
Substance-P receptor structureClick to view 3D structureSubstance-P receptorP25103HumansPredicted (SEA)34.2537
Click to view 3D structureDelta-type opioid receptorP32300Mus musculusPredicted (SEA)92.6406
Click to view 3D structureSubstance-P receptorP14600Rattus norvegicusPredicted (SEA)39.6253
Click to view 3D structureSclerostinQ99P67Rattus norvegicusPredicted (SEA)45.931
BTB/POZ domain-containing protein KCTD12 structureClick to view 3D structureBTB/POZ domain-containing protein KCTD12Q96CX2HumansPredicted (SEA)25.7681
Neuropeptide Y receptor type 2 structureClick to view 3D structureNeuropeptide Y receptor type 2P49146HumansPredicted (SEA)68.2738
Frizzled-7 structureClick to view 3D structureFrizzled-7O75084HumansPredicted (SEA)31.3732
Neuropeptide Y receptor type 1 structureClick to view 3D structureNeuropeptide Y receptor type 1P25929HumansPredicted (SEA)63.525
Click to view 3D structureKappa-type opioid receptorP34975Rattus norvegicusPredicted (SEA)67.4953
Click to view 3D structureNeurotensin receptor type 1O88319Mus musculusPredicted (SEA)24.5225
Click to view 3D structureGlucagon-1O42143Xenopus laevisPredicted (SEA)51.614
Mas-related G-protein coupled receptor member X2 structureClick to view 3D structureMas-related G-protein coupled receptor member X2Q96LB1HumansPredicted (SEA)47.0988
Prolactin-releasing peptide structureClick to view 3D structureProlactin-releasing peptideP81277HumansPredicted (SEA)55.74
Click to view 3D structureG-protein coupled receptor MthO97148Drosophila melanogasterPredicted (SEA)53.171
Click to view 3D structureChaperone SurAP0ABZ6Escherichia coli (strain K12)Predicted (SEA)27.6365
Type-1 angiotensin II receptor structureClick to view 3D structureType-1 angiotensin II receptorP30556HumansPredicted (SEA)38.3797
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available