(2s)-2-[[(2s,3s)-2-[[(2s)-2-[[(2s)-1-[(2s)-2-[[(2s)-2-[[(2s)-1-[(2s)-6-amino-2-[[(2s)-4-amino-2-[[(2s)-4-carboxy-2-[[(2s)-3-(4-hydroxyphenyl)-2-[[(2s)-4-methyl-2-[[(2s)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (CED0311449)

Record Information
Version1.0
Creation Date2026-09-01 10:11:47 UTC
Update Date2026-09-01 10:11:47 UTC
Accession NumberCHEM357220
Identification
Common Name(2s)-2-[[(2s,3s)-2-[[(2s)-2-[[(2s)-1-[(2s)-2-[[(2s)-2-[[(2s)-1-[(2s)-6-amino-2-[[(2s)-4-amino-2-[[(2s)-4-carboxy-2-[[(2s)-3-(4-hydroxyphenyl)-2-[[(2s)-4-methyl-2-[[(2s)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
ClassSmall Molecule
Description
(2s)-2-[[(2s,3s)-2-[[(2s)-2-[[(2s)-1-[(2s)-2-[[(2s)-2-[[(2s)-1-[(2s)-6-amino-2-[[(2s)-4-amino-2-[[(2s)-4-carboxy-2-[[(2s)-3-(4-hydroxyphenyl)-2-[[(2s)-4-methyl-2-[[(2s)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid has the chemical formula C78H121N21O20. With an average molecular weight of 1,673 g/mol, (2s)-2-[[(2s,3s)-2-[[(2s)-2-[[(2s)-1-[(2s)-2-[[(2s)-2-[[(2s)-1-[(2s)-6-amino-2-[[(2s)-4-amino-2-[[(2s)-4-carboxy-2-[[(2s)-3-(4-hydroxyphenyl)-2-[[(2s)-4-methyl-2-[[(2s)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is a heavy molecule.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC78H121N21O20
Average Molecular MassNot Available
Monoisotopic Mass1671.910 g/mol
CAS Registry Number39379-15-2
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC(C)C)NC(=O)C5CCC(=O)N5
InChI IdentifierInChI=1S/C78H121N21O20/c1-7-43(6)63(73(115)96-57(76(118)119)37-42(4)5)97-70(112)55(39-45-21-25-47(101)26-22-45)95-72(114)59-18-13-35-99(59)75(117)52(16-11-33-86-78(83)84)90-64(106)48(15-10-32-85-77(81)82)89-71(113)58-17-12-34-98(58)74(116)51(14-8-9-31-79)91-69(111)56(40-60(80)102)94-66(108)50(28-30-62(104)105)88-68(110)54(38-44-19-23-46(100)24-20-44)93-67(109)53(36-41(2)3)92-65(107)49-27-29-61(103)87-49/h19-26,41-43,48-59,63,100-101H,7-18,27-40,79H2,1-6H3,(H2,80,102)(H,87,103)(H,88,110)(H,89,113)(H,90,106)(H,91,111)(H,92,107)(H,93,109)(H,94,108)(H,95,114)(H,96,115)(H,97,112)(H,104,105)(H,118,119)(H4,81,82,85)(H4,83,84,86)/t43-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,63-/m0/s1
InChI KeyPCJGZPGTCUMMOT-ISULXFBGSA-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
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)8.32987
Click to view 3D structureKappa-type opioid receptorP41144Cavia porcellusPredicted (SEA)6.92858
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP41143HumansPredicted (SEA)11.5217
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)11.7552
Click to view 3D structureMu-type opioid receptorP33535Rattus norvegicusPredicted (SEA)11.5217
Click to view 3D structureDelta-type opioid receptorP32300Mus musculusPredicted (SEA)10.1982
Click to view 3D structureNeurotensin receptor type 1O88319Mus musculusPredicted (SEA)1.63483
Click to view 3D structureKappa-type opioid receptorP34975Rattus norvegicusPredicted (SEA)5.29375
Click to view 3D structureDelta-type opioid receptorP33533Rattus norvegicusPredicted (SEA)12.2223
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)20.2408
Neurotensin receptor type 1 structureClick to view 3D structureNeurotensin receptor type 1P30989HumansPredicted (SEA)3.11397
Click to view 3D structureNeurotensin receptor type 2O95665HumansPredicted (SEA)2.88042
Click to view 3D structureNeurotensin receptor type 1P20789Rattus norvegicusPredicted (SEA)1.86838
Neuropeptide Y receptor type 2 structureClick to view 3D structureNeuropeptide Y receptor type 2P49146HumansPredicted (SEA)28.4928
Neuropeptide Y receptor type 1 structureClick to view 3D structureNeuropeptide Y receptor type 1P25929HumansPredicted (SEA)23.8219
Click to view 3D structureGlucagon-1O42143Xenopus laevisPredicted (SEA)15.8034
Mucin-1 structureClick to view 3D structureMucin-1P15941HumansPredicted (SEA)13.3122
Click to view 3D structureChaperone SurAP0ABZ6Escherichia coli (strain K12)Predicted (SEA)3.11397
Mas-related G-protein coupled receptor member X2 structureClick to view 3D structureMas-related G-protein coupled receptor member X2Q96LB1HumansPredicted (SEA)8.95266
Click to view 3D structureCorticotropin-releasing factor receptor 1P35347Mus musculusPredicted (SEA)1.79053
Click to view 3D structureSubstance-P receptorP14600Rattus norvegicusPredicted (SEA)14.4021
Click to view 3D structureG-protein coupled receptor MthO97148Drosophila melanogasterPredicted (SEA)23.4326
Click to view 3D structureCorticotropin-releasing factor receptor 2Q60748Mus musculusPredicted (SEA)2.02408
Telomeric repeat-binding factor 2 structureClick to view 3D structureTelomeric repeat-binding factor 2Q15554HumansPredicted (SEA)4.67095
GDNF family receptor alpha-like structureClick to view 3D structureGDNF family receptor alpha-likeQ6UXV0HumansPredicted (SEA)10.9767
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available