(2s,3s)-n-(6-amino-6-oxohexyl)-2-[[(2s)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide (CED0155289)

Record Information
Version1.0
Creation Date2026-08-22 07:50:38 UTC
Update Date2026-08-22 07:50:38 UTC
Accession NumberCHEM211622
Identification
Common Name(2s,3s)-n-(6-amino-6-oxohexyl)-2-[[(2s)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide
ClassSmall Molecule
Description
(2s,3s)-n-(6-amino-6-oxohexyl)-2-[[(2s)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 504.70 g/mol, (2s,3s)-n-(6-amino-6-oxohexyl)-2-[[(2s)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide is a heavy molecule. Its chemical formula is C27H44N4O5.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC27H44N4O5
Average Molecular Mass504.700 g/mol
Monoisotopic Mass504.331 g/mol
CAS Registry Number1401708-83-5
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C27H44N4O5/c1-4-6-8-12-24(34)30-22(18-20-13-15-21(32)16-14-20)26(35)31-25(19(3)5-2)27(36)29-17-10-7-9-11-23(28)33/h13-16,19,22,25,32H,4-12,17-18H2,1-3H3,(H2,28,33)(H,29,36)(H,30,34)(H,31,35)/t19-,22-,25-/m0/s1
InChI KeyXEUVNVNAVKZSPT-JTJYXVOQSA-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
3029.0Log mg/kg[1700:5400]RatLD50oralpredictedNot 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 structureSarcoplasmic/endoplasmic reticulum calcium ATPase 3Q64518Mus musculusPredicted (SEA)11.7552
Click to view 3D structureProteasome component C5P23724Saccharomyces cerevisiae S288cPredicted (SEA)75.1245
Click to view 3D structureAcetylcholine receptor subunit deltaQ07001HumansPredicted (SEA)106.653
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)1664.88
Angiotensin-converting enzyme structureClick to view 3D structureAngiotensin-converting enzymeP12821HumansPredicted (SEA)466.94
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)497.846
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)2153.23
Click to view 3D structureAlkaline ceramidase 2Q5QJU3HumansPredicted (SEA)112.103
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)2283.08
Substance-K receptor structureClick to view 3D structureSubstance-K receptorP21452HumansPredicted (SEA)1128.58
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)1485.99
Adenosine receptor A3 structureClick to view 3D structureAdenosine receptor A3P0DMS8HumansPredicted (SEA)2044.79
Click to view 3D structureMu-type opioid receptorP97266Cavia porcellusPredicted (SEA)992.033
Click to view 3D structurePhospholipase A2, membrane associatedP14422Oryctolagus cuniculusPredicted (SEA)23.6662
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)3146.82
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)3994.13
Neurotensin receptor type 1 structureClick to view 3D structureNeurotensin receptor type 1P30989HumansPredicted (SEA)567.91
Click to view 3D structureMu-type opioid receptorP33535Rattus norvegicusPredicted (SEA)1391.32
Beta-3 adrenergic receptor structureClick to view 3D structureBeta-3 adrenergic receptorP13945HumansPredicted (SEA)1457.18
Click to view 3D structureNeurotensin receptor type 1O88319Mus musculusPredicted (SEA)228.955
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)1680.61
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)4024.88
Click to view 3D structureDelta-type opioid receptorP32300Mus musculusPredicted (SEA)958.48
Click to view 3D structureFe(3+)-Zn(2+) purple acid phosphataseP80366Phaseolus vulgarisPredicted (SEA)146.901
Cytochrome P450 2C8 structureClick to view 3D structureCytochrome P450 2C8P10632HumansPredicted (SEA)3843.81
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available