(2s)-2-[[(2s)-1-[(2s)-6-amino-2-[[(2s)-1-[(2r)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-n-[(2s)-5-amino-1-[[(2r)-1-[[(2s)-1-[[(2r)-1-[[(2s)-1-[[(2s)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide (CED0311425)

Record Information
Version1.0
Creation Date2026-09-01 10:09:11 UTC
Update Date2026-09-01 10:09:11 UTC
Accession NumberCHEM357196
Identification
Common Name(2s)-2-[[(2s)-1-[(2s)-6-amino-2-[[(2s)-1-[(2r)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-n-[(2s)-5-amino-1-[[(2r)-1-[[(2s)-1-[[(2r)-1-[[(2s)-1-[[(2s)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide
ClassSmall Molecule
Description
(2s)-2-[[(2s)-1-[(2s)-6-amino-2-[[(2s)-1-[(2r)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-n-[(2s)-5-amino-1-[[(2r)-1-[[(2s)-1-[[(2r)-1-[[(2s)-1-[[(2s)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide has the chemical formula C75H108N20O13. With an average molecular weight of 1,498 g/mol, (2s)-2-[[(2s)-1-[(2s)-6-amino-2-[[(2s)-1-[(2r)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-n-[(2s)-5-amino-1-[[(2r)-1-[[(2s)-1-[[(2r)-1-[[(2s)-1-[[(2s)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1h-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide is a heavy molecule.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC75H108N20O13
Average Molecular MassNot Available
Monoisotopic Mass1496.840 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC(C)CC(C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C6CCCN6C(=O)C(CCCCN)NC(=O)C7CCCN7C(=O)C(CCCN=C(N)N)N
InChI IdentifierInChI=1S/C75H108N20O13/c1-42(2)35-55(64(80)98)89-67(101)56(36-43(3)4)90-69(103)59(39-46-41-85-51-23-11-9-20-48(46)51)93-68(102)57(37-44-17-6-5-7-18-44)91-70(104)58(38-45-40-84-50-22-10-8-19-47(45)50)92-66(100)52(27-29-62(78)96)86-65(99)53(28-30-63(79)97)87-71(105)61-26-16-34-95(61)74(108)54(24-12-13-31-76)88-72(106)60-25-15-33-94(60)73(107)49(77)21-14-32-83-75(81)82/h5-11,17-20,22-23,40-43,49,52-61,84-85H,12-16,21,24-39,76-77H2,1-4H3,(H2,78,96)(H2,79,97)(H2,80,98)(H,86,99)(H,87,105)(H,88,106)(H,89,101)(H,90,103)(H,91,104)(H,92,100)(H,93,102)(H4,81,82,83)/t49-,52+,53+,54+,55+,56+,57+,58-,59-,60+,61+/m1/s1
InChI KeySAPCBHPQLCZCDV-CHPWDEGWSA-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
10InsecticidesAgriculture & 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 structureKappa-type opioid receptorP41144Cavia porcellusPredicted (SEA)3.50322
Click to view 3D structureDelta-type opioid receptorP33533Rattus norvegicusPredicted (SEA)3.34752
Click to view 3D structureMu-type opioid receptorP33535Rattus norvegicusPredicted (SEA)9.03051
Click to view 3D structureMu-type opioid receptorP97266Cavia porcellusPredicted (SEA)8.09632
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)9.03051
Click to view 3D structureSubstance-P receptorP14600Rattus norvegicusPredicted (SEA)1.79053
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP41143HumansPredicted (SEA)11.5217
G-protein coupled receptor 15 structureClick to view 3D structureG-protein coupled receptor 15P49685HumansPredicted (SEA)0.233548
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)17.9832
Click to view 3D structureSubstance-K receptorP16610Rattus norvegicusPredicted (SEA)0.856341
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP32300Mus musculusPredicted (SEA)17.5939
Click to view 3D structureKappa-type opioid receptorP34975Rattus norvegicusPredicted (SEA)9.88685
Click to view 3D structureNeuropeptide FF receptor 2Q9Y5X5HumansPredicted (SEA)4.35956
Click to view 3D structureNeuromedin-K receptorP16177Rattus norvegicusPredicted (SEA)2.95827
Mas-related G-protein coupled receptor member X2 structureClick to view 3D structureMas-related G-protein coupled receptor member X2Q96LB1HumansPredicted (SEA)2.56902
G-protein coupled receptor Mth structureClick to view 3D structureG-protein coupled receptor MthO97148Drosophila melanogasterPredicted (SEA)14.5578
Click to view 3D structureMelanocortin receptor 5P41149Mus musculusPredicted (SEA)7.70707
Substance-P receptor structureClick to view 3D structureSubstance-P receptorP25103HumansPredicted (SEA)4.43741
Click to view 3D structureMelanocortin receptor 4P56450Mus musculusPredicted (SEA)9.10836
Melanocortin receptor 3 structureClick to view 3D structureMelanocortin receptor 3P41968HumansPredicted (SEA)11.366
Melanocyte-stimulating hormone receptor structureClick to view 3D structureMelanocyte-stimulating hormone receptorQ01726HumansPredicted (SEA)13.8572
Melanocortin receptor 4 structureClick to view 3D structureMelanocortin receptor 4P32245HumansPredicted (SEA)20.3186
Click to view 3D structureMelanocyte-stimulating hormone receptorQ01727Mus musculusPredicted (SEA)11.9109
Dipeptidyl peptidase 3 structureClick to view 3D structureDipeptidyl peptidase 3Q9NY33HumansPredicted (SEA)1.71268
Click to view 3D structureNeuropeptide FF receptor 1Q9GZQ6HumansPredicted (SEA)7.62922
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available