(2s)-n-[(2s)-1-[[(2r)-2-[[(2s)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1h-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[(2r)-2-[[(2s)-2-amino-3-(4-methylphenyl)propanoyl]amino]-3-(1h-indol-3-yl)propanoyl]amino]-4-methylpentanamide (CED0308310)

Record Information
Version1.0
Creation Date2026-09-01 05:31:04 UTC
Update Date2026-09-01 05:31:04 UTC
Accession NumberCHEM353955
Identification
Common Name(2s)-n-[(2s)-1-[[(2r)-2-[[(2s)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1h-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[(2r)-2-[[(2s)-2-amino-3-(4-methylphenyl)propanoyl]amino]-3-(1h-indol-3-yl)propanoyl]amino]-4-methylpentanamide
ClassSmall Molecule
Description
(2s)-n-[(2s)-1-[[(2r)-2-[[(2s)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1h-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[(2r)-2-[[(2s)-2-amino-3-(4-methylphenyl)propanoyl]amino]-3-(1h-indol-3-yl)propanoyl]amino]-4-methylpentanamide is a chemical compound with the formula C49H66N12O6S. With an average molecular weight of 951.20 g/mol, (2s)-n-[(2s)-1-[[(2r)-2-[[(2s)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1h-indol-3-yl)propanoyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[(2r)-2-[[(2s)-2-amino-3-(4-methylphenyl)propanoyl]amino]-3-(1h-indol-3-yl)propanoyl]amino]-4-methylpentanamide is a heavy molecule. This substance has been found in or released from two recorded sources, specifically electrical and electronic equipment such as radio transmission systems and antennas.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC49H66N12O6S
Average Molecular MassNot Available
Monoisotopic Mass950.495 g/mol
CAS Registry Number129244-81-1
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC1=CC=C(C=C1)CC(C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CCCN=C(N)N)N)N
InChI IdentifierInChI=1S/C49H66N12O6S/c1-28(2)22-40(60-47(66)41(24-31-26-55-37-13-7-5-10-33(31)37)59-44(63)36(51)23-30-17-15-29(3)16-18-30)46(65)57-39(19-21-68-4)45(64)61-48(67)42(25-32-27-56-38-14-8-6-11-34(32)38)58-43(62)35(50)12-9-20-54-49(52)53/h5-8,10-11,13-18,26-28,35-36,39-42,55-56H,9,12,19-25,50-51H2,1-4H3,(H,57,65)(H,58,62)(H,59,63)(H,60,66)(H4,52,53,54)(H,61,64,67)/t35-,36-,39-,40-,41+,42+/m0/s1
InChI KeyXYWLXVYDTHKSAT-ZZDDQDSOSA-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
2135.0Log mg/kg[1200:3800]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
506AntennasElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
601Lawn MowersAgriculture & land managementNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureMelanocortin receptor 5P41149Mus musculusPredicted (SEA)4.51525
Click to view 3D structureMelanocortin receptor 4P56450Mus musculusPredicted (SEA)5.29375
Melanocortin receptor 4 structureClick to view 3D structureMelanocortin receptor 4P32245HumansPredicted (SEA)13.4679
Click to view 3D structureMelanocyte-stimulating hormone receptorQ01727Mus musculusPredicted (SEA)6.77288
Melanocortin receptor 3 structureClick to view 3D structureMelanocortin receptor 3P41968HumansPredicted (SEA)9.03051
Melanocortin receptor 5 structureClick to view 3D structureMelanocortin receptor 5P33032HumansPredicted (SEA)12.378
Melanocyte-stimulating hormone receptor structureClick to view 3D structureMelanocyte-stimulating hormone receptorQ01726HumansPredicted (SEA)16.504
Leukocyte surface antigen CD47 structureClick to view 3D structureLeukocyte surface antigen CD47Q08722HumansPredicted (SEA)11.2103
Click to view 3D structureMonofunctional C1-tetrahydrofolate synthase, mitochondrialQ6UB35HumansPredicted (SEA)13.1565
Click to view 3D structureMelanocortin receptor 3P33033Mus musculusPredicted (SEA)20.0072
Gastrin/cholecystokinin type B receptor structureClick to view 3D structureGastrin/cholecystokinin type B receptorP32239HumansPredicted (SEA)23.4326
Frizzled-7 structureClick to view 3D structureFrizzled-7O75084HumansPredicted (SEA)18.9174
Click to view 3D structureDeoxyribonuclease-2-alphaO00115HumansPredicted (SEA)14.3243
Click to view 3D structureGastrin/cholecystokinin type B receptorP79266Bos taurusPredicted (SEA)8.48557
Click to view 3D structureDelta-type opioid receptorP33533Rattus norvegicusPredicted (SEA)69.1301
Click to view 3D structureKappa-type opioid receptorP41144Cavia porcellusPredicted (SEA)83.2208
Click to view 3D structureMu-type opioid receptorP97266Cavia porcellusPredicted (SEA)94.1976
Click to view 3D structureMu-type opioid receptorP33535Rattus norvegicusPredicted (SEA)99.4913
Click to view 3D structureCholecystokinin receptor type AP30551Rattus norvegicusPredicted (SEA)11.366
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP41143HumansPredicted (SEA)120.199
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)111.169
Click to view 3D structureSubstance-K receptorP16610Rattus norvegicusPredicted (SEA)26.2352
Click to view 3D structureGastrin-releasing peptide receptorP52500Rattus norvegicusPredicted (SEA)26.0795
Click to view 3D structureDelta-type opioid receptorP32300Mus musculusPredicted (SEA)106.809
Click to view 3D structureEndothelin receptor type BP21451Rattus norvegicusPredicted (SEA)7.23998
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available