(2s)-2-amino-n-[(2r)-1-[[2-[[(2s)-1-(2-hydroxyethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide (CED0054283)

Record Information

Version

1.0

Creation Date

2026-08-22 06:50:04 UTC

Update Date

2026-08-22 06:50:04 UTC

Accession Number

CHEM210848

Identification

Common Name

(2s)-2-amino-n-[(2r)-1-[[2-[[(2s)-1-(2-hydroxyethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide

Class

Small Molecule

Description

(2s)-2-amino-n-[(2r)-1-[[2-[[(2s)-1-(2-hydroxyethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide 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 513.60 g/mol, (2s)-2-amino-n-[(2r)-1-[[2-[[(2s)-1-(2-hydroxyethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide is a heavy molecule. Its chemical formula is C26H35N5O6.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₆H₃₅N₅O₆

Average Molecular Mass

513.600 g/mol

Monoisotopic Mass

513.259 g/mol

CAS Registry Number

78123-71-4

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1

InChI Key

HPZJMUBDEAMBFI-WTNAPCKOSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
5338.0	Log mg/kg	[3000:9500]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	193.689
Click to view 3D structure	Mu-type opioid receptor	P97266	Cavia porcellus	Predicted (SEA)	166.753
Click to view 3D structure	Delta-type opioid receptor	P33533	Rattus norvegicus	Predicted (SEA)	143.476
Click to view 3D structure	Delta-type opioid receptor	P32300	Mus musculus	Predicted (SEA)	166.052
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	219.613
Click to view 3D structure	Kappa-type opioid receptor	P41144	Cavia porcellus	Predicted (SEA)	153.83
Click to view 3D structure	Mu-type opioid receptor	P33535	Rattus norvegicus	Predicted (SEA)	191.353
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	200.228
Click to view 3D structure	Mu-type opioid receptor	P42866	Mus musculus	Predicted (SEA)	99.8806
Click to view 3D structure	Proenkephalin-B	P01213	Humans	Predicted (SEA)	57.2192
Click to view 3D structure	Kappa-type opioid receptor	P34975	Rattus norvegicus	Predicted (SEA)	173.215
Click to view 3D structure	Substance-P receptor	P14600	Rattus norvegicus	Predicted (SEA)	127.517
Click to view 3D structure	Nociceptin receptor	P41146	Humans	Predicted (SEA)	138.416
Click to view 3D structure	Gastrin/cholecystokinin type B receptor	P32239	Humans	Predicted (SEA)	133.511
Click to view 3D structure	Kappa-type opioid receptor	P33534	Mus musculus	Predicted (SEA)	142.386
Click to view 3D structure	Solute carrier family 15 member 1	P46059	Humans	Predicted (SEA)	33.1638
Click to view 3D structure	Mu-opioid receptor	Q8CGM4	Cavia porcellus	Predicted (SEA)	88.281
Click to view 3D structure	Nociceptin receptor	P47748	Cavia porcellus	Predicted (SEA)	39.4696
Click to view 3D structure	Aminopeptidase N	P15144	Humans	Predicted (SEA)	154.219
Click to view 3D structure	Uncharacterized protein	F1N083	Bos taurus	Predicted (SEA)	125.337
Click to view 3D structure	Cytosol aminopeptidase	P28838	Humans	Predicted (SEA)	94.5868
Click to view 3D structure	Aminopeptidase N	P15145	Sus scrofa	Predicted (SEA)	122.379
Click to view 3D structure	Cytosol aminopeptidase	P00727	Bos taurus	Predicted (SEA)	88.4367
Click to view 3D structure	Cytosol aminopeptidase	P28839	Sus scrofa	Predicted (SEA)	29.972
Click to view 3D structure	Aminopeptidase B	O09175	Rattus norvegicus	Predicted (SEA)	38.7689