(2s)-n-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-2-[[(2s)-3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-methylbutanamide (CED0301861)

Record Information
Version1.0
Creation Date2026-08-31 17:20:04 UTC
Update Date2026-08-31 17:20:04 UTC
Accession NumberCHEM347454
Identification
Common Name(2s)-n-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-2-[[(2s)-3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-methylbutanamide
ClassSmall Molecule
Description
(2s)-n-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-2-[[(2s)-3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-methylbutanamide is a chemical compound with the formula C31H35N3O6. With an average molecular weight of 545.60 g/mol, (2s)-n-[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]-2-[[(2s)-3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-methylbutanamide is a heavy molecule.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC31H35N3O6
Average Molecular MassNot Available
Monoisotopic Mass545.253 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C=O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)CC3=CC=CC=C3
InChI IdentifierInChI=1S/C31H35N3O6/c1-20(2)29(31(40)32-24(19-35)16-22-8-12-25(36)13-9-22)34-30(39)27(17-23-10-14-26(37)15-11-23)33-28(38)18-21-6-4-3-5-7-21/h3-15,19-20,24,27,29,36-37H,16-18H2,1-2H3,(H,32,40)(H,33,38)(H,34,39)/t24?,27-,29-/m0/s1
InChI KeyXTGWWZCPEOEIIX-TXJYOHDVSA-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
5698.0Log mg/kg[3200:10000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Procathepsin L structureClick to view 3D structureProcathepsin LP07711HumansPredicted (SEA)7.47353
Cathepsin B structureClick to view 3D structureCathepsin BP07858HumansPredicted (SEA)7.62922
Calpain-1 catalytic subunit structureClick to view 3D structureCalpain-1 catalytic subunitP07384HumansPredicted (SEA)5.91654
Click to view 3D structureCalpain-1 catalytic subunitP00789Gallus gallusPredicted (SEA)1.32344
Calpain-2 catalytic subunit structureClick to view 3D structureCalpain-2 catalytic subunitP17655HumansPredicted (SEA)7.31783
Click to view 3D structureDelta-type opioid receptorP32300Mus musculusPredicted (SEA)93.2634
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP41143HumansPredicted (SEA)118.642
Click to view 3D structureMu-type opioid receptorP97266Cavia porcellusPredicted (SEA)101.982
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)17.3604
Click to view 3D structureDelta-type opioid receptorP33533Rattus norvegicusPredicted (SEA)80.3404
Click to view 3D structureMu-type opioid receptorP33535Rattus norvegicusPredicted (SEA)111.636
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)120.433
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)114.049
Proenkephalin-B structureClick to view 3D structureProenkephalin-BP01213HumansPredicted (SEA)10.1204
Click to view 3D structureCalpain-1 catalytic subunitP35750Sus scrofaPredicted (SEA)2.17978
Caspase-1 structureClick to view 3D structureCaspase-1P29466HumansPredicted (SEA)4.82665
Click to view 3D structureKappa-type opioid receptorP41144Cavia porcellusPredicted (SEA)104.007
Click to view 3D structureMu-type opioid receptorP42866Mus musculusPredicted (SEA)48.033
Cathepsin S structureClick to view 3D structureCathepsin SP25774HumansPredicted (SEA)19.0731
Click to view 3D structureKappa-type opioid receptorP34975Rattus norvegicusPredicted (SEA)66.4054
Calpain-9 structureClick to view 3D structureCalpain-9O14815HumansPredicted (SEA)5.13805
Cathepsin K structureClick to view 3D structureCathepsin KP43235HumansPredicted (SEA)20.3186
Angiotensin-converting enzyme structureClick to view 3D structureAngiotensin-converting enzymeP12821HumansPredicted (SEA)14.6357
Click to view 3D structureNeutrophil collagenaseO88766Rattus norvegicusPredicted (SEA)7.86277
Proteasome subunit beta type-5 structureClick to view 3D structureProteasome subunit beta type-5P28074HumansPredicted (SEA)20.5522
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available