(2s)-1-[(2s)-2-[[2-[[(2s,3s)-2-[[(2s)-2-acetamido-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]-n-methylpyrrolidine-2-carboxamide (CED0174525)

Record Information

Version

1.0

Creation Date

2026-08-22 07:54:47 UTC

Update Date

2026-08-22 07:54:47 UTC

Accession Number

CHEM211663

Identification

Common Name

(2s)-1-[(2s)-2-[[2-[[(2s,3s)-2-[[(2s)-2-acetamido-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]-n-methylpyrrolidine-2-carboxamide

Class

Small Molecule

Description

(2s)-1-[(2s)-2-[[2-[[(2s,3s)-2-[[(2s)-2-acetamido-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]-n-methylpyrrolidine-2-carboxamide 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 552.70 g/mol, (2s)-1-[(2s)-2-[[2-[[(2s,3s)-2-[[(2s)-2-acetamido-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]-n-methylpyrrolidine-2-carboxamide is a heavy molecule. Its chemical formula is C27H48N6O6.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₇H₄₈N₆O₆

Average Molecular Mass

552.700 g/mol

Monoisotopic Mass

552.364 g/mol

CAS Registry Number

9007-58-3

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C27H48N6O6/c1-9-17(6)23(32-24(36)19(13-15(2)3)30-18(7)34)26(38)29-14-21(35)31-22(16(4)5)27(39)33-12-10-11-20(33)25(37)28-8/h15-17,19-20,22-23H,9-14H2,1-8H3,(H,28,37)(H,29,38)(H,30,34)(H,31,35)(H,32,36)/t17-,19-,20-,22-,23-/m0/s1

InChI Key

DPUYCSDGMSDKKV-MKBYFEBXSA-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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fc1-1292040000-491fd04dce31093f55b2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0059-4591000000-1d442d0e3395e5a8b47b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-7970000000-c2894e6da98f3ac402a6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ue9-0150090000-8e0ba2f87a14d6363eb4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0560-5671490000-c1b34a67c447118cd1e0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-056u-9551210000-a55eb8b7de9e8def3751	Not Available	View Spectrum

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
3110.0	Log mg/kg	[1700:5500]	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	Xaa-Pro aminopeptidase 2	O43895	Humans	Predicted (SEA)	41.9607
Click to view 3D structure	Xaa-Pro dipeptidase	P12955	Humans	Predicted (SEA)	53.7938
Click to view 3D structure	Angiotensin-converting enzyme	P12821	Humans	Predicted (SEA)	285.784
Click to view 3D structure	IgA-specific serine endopeptidase autotransporter	P09790	Neisseria gonorrhoeae	Predicted (SEA)	26.858
Click to view 3D structure	Angiotensin-converting enzyme	P12822	Oryctolagus cuniculus	Predicted (SEA)	220.625
Click to view 3D structure	Angiotensin-converting enzyme	P47820	Rattus norvegicus	Predicted (SEA)	199.528
Click to view 3D structure	Xaa-Pro aminopeptidase 1	Q9NQW7	Humans	Predicted (SEA)	92.0956
Click to view 3D structure	Neurotensin receptor type 1	O88319	Mus musculus	Predicted (SEA)	157.1
Click to view 3D structure	Neurotensin receptor type 1	P30989	Humans	Predicted (SEA)	221.715
Click to view 3D structure	Prothrombin	P00734	Humans	Predicted (SEA)	1084.13
Click to view 3D structure	Neurotensin receptor type 2	O95665	Humans	Predicted (SEA)	191.353
Click to view 3D structure	Mu-type opioid receptor	P97266	Cavia porcellus	Predicted (SEA)	664.132
Click to view 3D structure	Kappa-type opioid receptor	P41144	Cavia porcellus	Predicted (SEA)	743.694
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	1634.91
Click to view 3D structure	Xaa-Pro aminopeptidase 2	Q99MA2	Rattus norvegicus	Predicted (SEA)	100.348
Click to view 3D structure	Breast cancer type 1 susceptibility protein	P38398	Humans	Predicted (SEA)	168.31
Click to view 3D structure	Delta-type opioid receptor	P32300	Mus musculus	Predicted (SEA)	602.008
Click to view 3D structure	Dipeptidyl peptidase 4	P27487	Humans	Predicted (SEA)	394.073
Click to view 3D structure	Neutrophil elastase	P08246	Humans	Predicted (SEA)	427.859
Click to view 3D structure	Mu-type opioid receptor	P33535	Rattus norvegicus	Predicted (SEA)	939.329
Click to view 3D structure	Kappa-type opioid receptor	P34975	Rattus norvegicus	Predicted (SEA)	520.889
Click to view 3D structure	Neurotensin receptor type 1	P20789	Rattus norvegicus	Predicted (SEA)	184.503
Click to view 3D structure	Fibroblast growth factor 14	Q92915	Humans	Predicted (SEA)	60.5667
Click to view 3D structure	C5a anaphylatoxin chemotactic receptor 1	P30993	Mus musculus	Predicted (SEA)	239.386
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	3014.87