(2s)-n-[(2r)-1-[[(2s)-1-[[(2r)-1-[[(2s)-1-[[(2s)-6-amino-1-[(2s)-2-[[(2s)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2s)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxamide (CED0310263)

Record Information
Version1.0
Creation Date2026-09-01 08:25:13 UTC
Update Date2026-09-01 08:25:13 UTC
Accession NumberCHEM355980
Identification
Common Name(2s)-n-[(2r)-1-[[(2s)-1-[[(2r)-1-[[(2s)-1-[[(2s)-6-amino-1-[(2s)-2-[[(2s)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2s)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxamide
ClassSmall Molecule
Description
(2s)-n-[(2r)-1-[[(2s)-1-[[(2r)-1-[[(2s)-1-[[(2s)-6-amino-1-[(2s)-2-[[(2s)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2s)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxamide has the chemical formula C61H87N15O9S. With an average molecular weight of 1,206 g/mol, (2s)-n-[(2r)-1-[[(2s)-1-[[(2r)-1-[[(2s)-1-[[(2s)-6-amino-1-[(2s)-2-[[(2s)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1-[(2s)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxamide is a heavy molecule.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC61H87N15O9S
Average Molecular MassNot Available
Monoisotopic Mass1205.653 g/mol
CAS Registry Number158563-45-2
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC(C)C(C(=O)N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC5=CC=CC=C5)NC(=O)C6CCCN6C(=O)C(CCSC)N
InChI IdentifierInChI=1S/C61H87N15O9S/c1-37(2)51(52(64)77)74-58(83)50-26-16-31-76(50)60(85)45(23-12-13-28-62)70-55(80)46(33-38-17-6-4-7-18-38)71-56(81)48(35-40-36-68-43-22-11-10-21-41(40)43)72-53(78)44(24-14-29-67-61(65)66)69-54(79)47(34-39-19-8-5-9-20-39)73-57(82)49-25-15-30-75(49)59(84)42(63)27-32-86-3/h4-11,17-22,36-37,42,44-51,68H,12-16,23-35,62-63H2,1-3H3,(H2,64,77)(H,69,79)(H,70,80)(H,71,81)(H,72,78)(H,73,82)(H,74,83)(H4,65,66,67)/t42-,44-,45-,46-,47+,48+,49-,50-,51-/m0/s1
InChI KeyKNFLNGRLKALWRF-LDXSYGEZSA-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 ValuesNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureMu-type opioid receptorP97266Cavia porcellusPredicted (SEA)21.0971
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)23.1991
Click to view 3D structureSubstance-K receptorP16610Rattus norvegicusPredicted (SEA)1.79053
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP41143HumansPredicted (SEA)33.2416
Dipeptidyl peptidase 3 structureClick to view 3D structureDipeptidyl peptidase 3Q9NY33HumansPredicted (SEA)0.856341
G-protein coupled receptor 15 structureClick to view 3D structureG-protein coupled receptor 15P49685HumansPredicted (SEA)4.04816
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)45.2304
Melanocortin receptor 3 structureClick to view 3D structureMelanocortin receptor 3P41968HumansPredicted (SEA)8.56341
Melanocyte-stimulating hormone receptor structureClick to view 3D structureMelanocyte-stimulating hormone receptorQ01726HumansPredicted (SEA)11.7552
Melanocortin receptor 4 structureClick to view 3D structureMelanocortin receptor 4P32245HumansPredicted (SEA)15.7255
Click to view 3D structureMelanocortin receptor 4P56450Mus musculusPredicted (SEA)8.25202
Click to view 3D structureMelanocortin receptor 5P41149Mus musculusPredicted (SEA)8.56341
Click to view 3D structureMelanocyte-stimulating hormone receptorQ01727Mus musculusPredicted (SEA)8.48557
Click to view 3D structureAlpha-cobratoxinP01391Naja kaouthiaPredicted (SEA)12.7673
Click to view 3D structureG-protein coupled receptor MthO97148Drosophila melanogasterPredicted (SEA)16.2705
Melanocortin receptor 5 structureClick to view 3D structureMelanocortin receptor 5P33032HumansPredicted (SEA)10.1204
Click to view 3D structureDelta-type opioid receptorP32300Mus musculusPredicted (SEA)41.1044
Click to view 3D structureNeuromedin-K receptorP16177Rattus norvegicusPredicted (SEA)4.98235
Click to view 3D structureMelanocortin receptor 3P33033Mus musculusPredicted (SEA)10.7432
Click to view 3D structureKappa-type opioid receptorP34975Rattus norvegicusPredicted (SEA)22.0313
Leukocyte surface antigen CD47 structureClick to view 3D structureLeukocyte surface antigen CD47Q08722HumansPredicted (SEA)10.1982
Click to view 3D structureKappa-type opioid receptorP41144Cavia porcellusPredicted (SEA)13.6236
Click to view 3D structureDelta-type opioid receptorP33533Rattus norvegicusPredicted (SEA)10.6653
Click to view 3D structureSubstance-P receptorP14600Rattus norvegicusPredicted (SEA)3.42537
Click to view 3D structureMu-type opioid receptorP33535Rattus norvegicusPredicted (SEA)22.5763
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available