(3s)-4-[[(2s)-1-[[(2s)-6-amino-1-[(2s)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2s)-2-[[(2s)-3-hydroxy-2-[[(2s)-2-[[(2s)-3-(1h-imidazol-5-yl)-2-[[(2s)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1h-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1h-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid (CED0309715)

Record Information
Version1.0
Creation Date2026-09-01 07:38:49 UTC
Update Date2026-09-01 07:38:49 UTC
Accession NumberCHEM355396
Identification
Common Name(3s)-4-[[(2s)-1-[[(2s)-6-amino-1-[(2s)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2s)-2-[[(2s)-3-hydroxy-2-[[(2s)-2-[[(2s)-3-(1h-imidazol-5-yl)-2-[[(2s)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1h-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1h-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid
ClassSmall Molecule
Description
(3s)-4-[[(2s)-1-[[(2s)-6-amino-1-[(2s)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2s)-2-[[(2s)-3-hydroxy-2-[[(2s)-2-[[(2s)-3-(1h-imidazol-5-yl)-2-[[(2s)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1h-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1h-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid has the formula C59H74N18O14. With an average molecular weight of 1,259 g/mol, (3s)-4-[[(2s)-1-[[(2s)-6-amino-1-[(2s)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2s)-2-[[(2s)-3-hydroxy-2-[[(2s)-2-[[(2s)-3-(1h-imidazol-5-yl)-2-[[(2s)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1h-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1h-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid is a heavy molecule.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC59H74N18O14
Average Molecular MassNot Available
Monoisotopic Mass1258.563 g/mol
CAS Registry Number147859-97-0
IUPAC NameNot Available
Traditional NameNot Available
SMILESC1CC(N(C1)C(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC(=O)O)NC(=O)C(CC4=CN=CN4)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CN=CN7)NC(=O)C8CCC(=O)N8)C(=O)NCC(=O)N
InChI IdentifierInChI=1S/C59H74N18O14/c60-16-6-5-12-40(59(91)77-17-7-13-47(77)58(90)66-27-48(61)79)70-52(84)41(18-31-23-64-37-10-3-1-8-35(31)37)72-56(88)45(22-50(81)82)75-55(87)44(21-34-26-63-30-68-34)74-57(89)46(28-78)76-53(85)42(19-32-24-65-38-11-4-2-9-36(32)38)71-54(86)43(20-33-25-62-29-67-33)73-51(83)39-14-15-49(80)69-39/h1-4,8-11,23-26,29-30,39-47,64-65,78H,5-7,12-22,27-28,60H2,(H2,61,79)(H,62,67)(H,63,68)(H,66,90)(H,69,80)(H,70,84)(H,71,86)(H,72,88)(H,73,83)(H,74,89)(H,75,87)(H,76,85)(H,81,82)/t39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
InChI KeyRTASYRSYWSLWJV-CSYZDTNESA-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
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
696NanotechnologyIndustrial manufacturing & chemical processingNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Neuropeptide Y receptor type 1 structureClick to view 3D structureNeuropeptide Y receptor type 1P25929HumansPredicted (SEA)58.854
Click to view 3D structureGlucagon-1O42143Xenopus laevisPredicted (SEA)44.2184
Click to view 3D structureDelta-type opioid receptorP33533Rattus norvegicusPredicted (SEA)86.2569
Neuropeptide Y receptor type 2 structureClick to view 3D structureNeuropeptide Y receptor type 2P49146HumansPredicted (SEA)65.4712
Melanocyte-stimulating hormone receptor structureClick to view 3D structureMelanocyte-stimulating hormone receptorQ01726HumansPredicted (SEA)58.3091
Click to view 3D structureMu-type opioid receptorP33535Rattus norvegicusPredicted (SEA)122.613
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)121.133
Melanocortin receptor 4 structureClick to view 3D structureMelanocortin receptor 4P32245HumansPredicted (SEA)71.9327
Apical membrane antigen 1 structureClick to view 3D structureApical membrane antigen 1Q7KQK5Plasmodium falciparum (isolate 3D7)Predicted (SEA)45.0747
Click to view 3D structureMelanocortin receptor 3P33033Mus musculusPredicted (SEA)48.1887
Click to view 3D structureMelanocortin receptor 4P56450Mus musculusPredicted (SEA)53.9495
Click to view 3D structureMelanocyte-stimulating hormone receptorQ01727Mus musculusPredicted (SEA)62.2794
Melanocortin receptor 3 structureClick to view 3D structureMelanocortin receptor 3P41968HumansPredicted (SEA)55.2729
Alpha-cobratoxin structureClick to view 3D structureAlpha-cobratoxinP01391Naja kaouthiaPredicted (SEA)5.3716
Click to view 3D structureSclerostinQ99P67Rattus norvegicusPredicted (SEA)25.1453
Click to view 3D structureDickkopf WNT-signaling pathway inhibitor 1A6I0Z0Rattus norvegicusPredicted (SEA)33.7087
G-protein coupled receptor 15 structureClick to view 3D structureG-protein coupled receptor 15P49685HumansPredicted (SEA)9.49761
Thiol:disulfide interchange protein DsbA structureClick to view 3D structureThiol:disulfide interchange protein DsbAP0AEG4Escherichia coli (strain K12)Predicted (SEA)10.7432
Prolactin-releasing peptide structureClick to view 3D structureProlactin-releasing peptideP81277HumansPredicted (SEA)36.9784
Click to view 3D structureKappa-type opioid receptorP41144Cavia porcellusPredicted (SEA)88.4367
G-protein coupled receptor Mth structureClick to view 3D structureG-protein coupled receptor MthO97148Drosophila melanogasterPredicted (SEA)39.8588
Glucagon-like peptide 1 receptor structureClick to view 3D structureGlucagon-like peptide 1 receptorP43220HumansPredicted (SEA)55.3508
Click to view 3D structureMu-type opioid receptorP97266Cavia porcellusPredicted (SEA)103.773
Syntenin-1 structureClick to view 3D structureSyntenin-1O00560HumansPredicted (SEA)7.86277
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP41143HumansPredicted (SEA)124.247
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available