2-[[10-(4-aminobutyl)-19-[(2-amino-3-phenylpropanoyl)amino]-16-benzyl-7-(1-hydroxyethyl)-13-(1h-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid (CED0308309)

Record Information

Version

1.0

Creation Date

2026-09-01 05:30:58 UTC

Update Date

2026-09-01 05:30:58 UTC

SynCED ID

CED0308309

Secondary Accession Numbers

CHEM353954

Identification

Common Name

Class

Small Molecule

Description

2-[[10-(4-aminobutyl)-19-[(2-amino-3-phenylpropanoyl)amino]-16-benzyl-7-(1-hydroxyethyl)-13-(1h-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid has the chemical formula C49H64N10O11S2. With an average molecular weight of 1,033 g/mol, 2-[[10-(4-aminobutyl)-19-[(2-amino-3-phenylpropanoyl)amino]-16-benzyl-7-(1-hydroxyethyl)-13-(1h-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid is a heavy molecule.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄₉H₆₄N₁₀O₁₁S₂

Average Molecular Mass

Not Available

Monoisotopic Mass

1032.420 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(C(C)O)C(=O)O)O

InChI Identifier

InChI=1S/C49H64N10O11S2/c1-27(60)40-48(68)57-39(47(67)59-41(28(2)61)49(69)70)26-72-71-25-38(56-42(62)33(51)21-29-13-5-3-6-14-29)46(66)54-36(22-30-15-7-4-8-16-30)44(64)55-37(23-31-24-52-34-18-10-9-17-32(31)34)45(65)53-35(43(63)58-40)19-11-12-20-50/h3-10,13-18,24,27-28,33,35-41,52,60-61H,11-12,19-23,25-26,50-51H2,1-2H3,(H,53,65)(H,54,66)(H,55,64)(H,56,62)(H,57,68)(H,58,63)(H,59,67)(H,69,70)

InChI Key

KEKAEHDXIJNAIJ-UHFFFAOYSA-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

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
569.0 Log mg/kg [320:1000]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000537	Television Systems?Television systems can be a source of synthetic chemical contamination due to the various materials and components used in their manufacture and operation.	Electrical & Electronic Equipment	Not Available
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	Not Available
CEDs000671	Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.	Aviation & Aerospace	Not Available
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	Not Available

Pathways

0 pathwaysPathway Source: PathBank

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	Somatostatin receptor type 5	P35346	Humans	Predicted (SEA)	Prediction Confidence Score 0.909 Applicability Domain 1.0 Statistical Significance 1.00e-05 Supporting Reference Compounds 56 E-value 0.0778492
Click to view 3D structure	Somatostatin receptor type 4	P31391	Humans	Predicted (SEA)	Prediction Confidence Score 0.849 Applicability Domain 0.915 Statistical Significance 2.00e-05 Supporting Reference Compounds 55 E-value 0.155698
Click to view 3D structure	Somatostatin receptor type 5	P30938	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.842 Applicability Domain 1.0 Statistical Significance 1.00e-05 Supporting Reference Compounds 6 E-value 0.0778492
Click to view 3D structure	Somatostatin receptor type 2	P30875	Mouse	Predicted (SEA)	Prediction Confidence Score 0.842 Applicability Domain 1.0 Statistical Significance 1.00e-05 Supporting Reference Compounds 7 E-value 0.0778492
Click to view 3D structure	Somatostatin receptor type 2	P30874	Humans	Predicted (SEA)	Prediction Confidence Score 0.842 Applicability Domain 0.879 Statistical Significance 3.00e-05 Supporting Reference Compounds 57 E-value 0.233548
Click to view 3D structure	Somatostatin receptor type 3	P32745	Humans	Predicted (SEA)	Prediction Confidence Score 0.796 Applicability Domain 0.879 Statistical Significance 1.00e-05 Supporting Reference Compounds 57 E-value 0.0778492
Click to view 3D structure	Somatostatin receptor type 1	P30872	Humans	Predicted (SEA)	Prediction Confidence Score 0.789 Applicability Domain 0.879 Statistical Significance 1.00e-05 Supporting Reference Compounds 48 E-value 0.0778492
Click to view 3D structure	Somatostatin receptor type 3	P30935	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.687 Applicability Domain 0.915 Statistical Significance 3.00e-05 Supporting Reference Compounds 12 E-value 0.233548
Click to view 3D structure	Melanocyte-stimulating hormone receptor	Q01726	Humans	Predicted (SEA)	Prediction Confidence Score 0.636 Applicability Domain 0.718 Statistical Significance 4.60e-04 Supporting Reference Compounds 38 E-value 3.58106
Click to view 3D structure	Melanocyte-stimulating hormone receptor	Q01727	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.598 Applicability Domain 0.673 Statistical Significance 4.60e-04 Supporting Reference Compounds 31 E-value 3.58106
Click to view 3D structure	Urotensin-2 receptor	Q9UKP6	Humans	Predicted (SEA)	Prediction Confidence Score 0.588 Applicability Domain 0.738 Statistical Significance 9.00e-05 Supporting Reference Compounds 23 E-value 0.700643
Click to view 3D structure	Melanocortin receptor 3	P32244	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.572 Applicability Domain 0.673 Statistical Significance 3.00e-05 Supporting Reference Compounds 9 E-value 0.233548
Click to view 3D structure	Urotensin-2 receptor	P49684	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.565 Applicability Domain 0.738 Statistical Significance 8.00e-05 Supporting Reference Compounds 8 E-value 0.622794
Click to view 3D structure	Voltage-dependent calcium channel alpha-1 subunit	O18323	Blattella germanica	Predicted (SEA)	Prediction Confidence Score 0.553 Applicability Domain 0.553 Statistical Significance 6.10e-04 Supporting Reference Compounds 1 E-value 4.7488
Click to view 3D structure	Melanocortin receptor 5	P41149	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.527 Applicability Domain 0.673 Statistical Significance 0.0014 Supporting Reference Compounds 29 E-value 10.5875
Click to view 3D structure	Mu-type opioid receptor	P33535	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.523 Applicability Domain 0.718 Statistical Significance 0.0068 Supporting Reference Compounds 229 E-value 52.6261
Click to view 3D structure	Delta-type opioid receptor	P33533	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.493 Applicability Domain 0.718 Statistical Significance 0.0067 Supporting Reference Compounds 164 E-value 52.3925
Click to view 3D structure	Mu-type opioid receptor	P97266	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.48 Applicability Domain 0.718 Statistical Significance 0.0102 Supporting Reference Compounds 186 E-value 79.5619
Click to view 3D structure	Sodium channel protein type 9 subunit alpha	Q15858	Humans	Predicted (SEA)	Prediction Confidence Score 0.48 Applicability Domain 0.497 Statistical Significance 0.0039 Supporting Reference Compounds 125 E-value 30.2833
Click to view 3D structure	Sodium channel protein type 5 subunit alpha	Q14524	Humans	Predicted (SEA)	Prediction Confidence Score 0.478 Applicability Domain 0.497 Statistical Significance 0.0027 Supporting Reference Compounds 139 E-value 20.7079
Click to view 3D structure	Sodium channel protein type 4 subunit alpha	P35499	Humans	Predicted (SEA)	Prediction Confidence Score 0.474 Applicability Domain 0.497 Statistical Significance 0.0018 Supporting Reference Compounds 34 E-value 14.1686
Click to view 3D structure	Sodium channel protein type 8 subunit alpha	Q9UQD0	Humans	Predicted (SEA)	Prediction Confidence Score 0.474 Applicability Domain 0.497 Statistical Significance 0.0024 Supporting Reference Compounds 65 E-value 18.9952
Click to view 3D structure	Sodium channel protein type 2 subunit alpha	P04775	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.465 Applicability Domain 0.497 Statistical Significance 0.0011 Supporting Reference Compounds 21 E-value 8.48557
Click to view 3D structure	Sodium channel protein type 9 subunit alpha	O08562	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.44 Applicability Domain 0.488 Statistical Significance 0.0018 Supporting Reference Compounds 30 E-value 14.4021
Click to view 3D structure	Endothelin receptor type B	Q9N0W7	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.436 Applicability Domain 0.436 Statistical Significance 9.30e-04 Supporting Reference Compounds 1 E-value 7.23998