2-[2-[[2-[[(2r)-1-[[(4r,7s,10s,13r,16s,19r)-10-(4-aminobutyl)-16-benzyl-4-[[(2r,3r)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1r)-1-hydroxyethyl]-13-(1h-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (CED0310334)

Record Information
Version1.0
Creation Date2026-09-01 08:31:14 UTC
Update Date2026-09-01 08:31:14 UTC
SynCED IDCED0310334
Secondary Accession Numbers
  • CHEM356051
Identification
Common Name2-[2-[[2-[[(2r)-1-[[(4r,7s,10s,13r,16s,19r)-10-(4-aminobutyl)-16-benzyl-4-[[(2r,3r)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1r)-1-hydroxyethyl]-13-(1h-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
ClassSmall Molecule
Description
2-[2-[[2-[[(2r)-1-[[(4r,7s,10s,13r,16s,19r)-10-(4-aminobutyl)-16-benzyl-4-[[(2r,3r)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1r)-1-hydroxyethyl]-13-(1h-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is a chemical compound with the formula C63H87N13O19S2. With an average molecular weight of 1,395 g/mol, 2-[2-[[2-[[(2r)-1-[[(4r,7s,10s,13r,16s,19r)-10-(4-aminobutyl)-16-benzyl-4-[[(2r,3r)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1r)-1-hydroxyethyl]-13-(1h-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is a heavy molecule. This substance has been identified in one recorded source: household cleaning and consumer products, specifically non-electric simulated smoking devices.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC63H87N13O19S2
Average Molecular MassNot Available
Monoisotopic Mass1393.568 g/mol
CAS Registry Number138661-02-6
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC(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)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)NC(CO)C(C)O)O
InChI IdentifierInChI=1S/C63H87N13O19S2/c1-37(78)48(34-77)70-62(94)50-36-97-96-35-49(71-58(90)45(25-39-13-5-3-6-14-39)66-51(80)29-75(31-53(83)84)23-21-74(30-52(81)82)22-24-76(32-54(85)86)33-55(87)88)61(93)68-46(26-40-15-7-4-8-16-40)59(91)69-47(27-41-28-65-43-18-10-9-17-42(41)43)60(92)67-44(19-11-12-20-64)57(89)73-56(38(2)79)63(95)72-50/h3-10,13-18,28,37-38,44-50,56,65,77-79H,11-12,19-27,29-36,64H2,1-2H3,(H,66,80)(H,67,92)(H,68,93)(H,69,91)(H,70,94)(H,71,90)(H,72,95)(H,73,89)(H,81,82)(H,83,84)(H,85,86)(H,87,88)/t37-,38-,44+,45-,46+,47-,48-,49+,50+,56+/m1/s1
InChI KeyCNLWNYCFDMAZCB-HUVROIHYSA-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
Toxicity ValuesNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000518Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.Electrical & Electronic EquipmentPubChem
CEDs000559Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.Household cleaning & consumer productsPubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
CEDs000692Silica Free Oxide Glass?Silica Free Oxide Glass is a type of glass that is produced using alternative materials to traditional silica-based formulations.Building & ConstructionPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Sodium channel protein type 2 subunit alpha structureClick to view 3D structureSodium channel protein type 2 subunit alphaP04775Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.429
Applicability Domain
0.457
Statistical Significance
0.002
Supporting Reference Compounds
21
E-value
15.8812
Click to view 3D structureDelta-type opioid receptorP33533Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.423
Applicability Domain
0.603
Statistical Significance
0.0131
Supporting Reference Compounds
164
E-value
102.06
Click to view 3D structureEndothelin receptor type BQ9N0W7Oryctolagus cuniculusPredicted (SEA)
Prediction Confidence Score
0.416
Applicability Domain
0.416
Statistical Significance
0.0012
Supporting Reference Compounds
1
E-value
9.34191
Click to view 3D structureMu-type opioid receptorP97266Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.413
Applicability Domain
0.55
Statistical Significance
0.0176
Supporting Reference Compounds
186
E-value
137.092
Somatostatin receptor type 5 structureClick to view 3D structureSomatostatin receptor type 5P35346HumansPredicted (SEA)
Prediction Confidence Score
0.726
Applicability Domain
0.802
Statistical Significance
1.10e-04
Supporting Reference Compounds
56
E-value
0.856341
Somatostatin receptor type 2 structureClick to view 3D structureSomatostatin receptor type 2P30874HumansPredicted (SEA)
Prediction Confidence Score
0.705
Applicability Domain
0.802
Statistical Significance
1.30e-04
Supporting Reference Compounds
57
E-value
1.01204
Somatostatin receptor type 4 structureClick to view 3D structureSomatostatin receptor type 4P31391HumansPredicted (SEA)
Prediction Confidence Score
0.704
Applicability Domain
0.802
Statistical Significance
1.10e-04
Supporting Reference Compounds
55
E-value
0.856341
Click to view 3D structureSomatostatin receptor type 5P30938Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.675
Applicability Domain
0.802
Statistical Significance
9.00e-05
Supporting Reference Compounds
6
E-value
0.700643
Click to view 3D structureSomatostatin receptor type 2P30875MousePredicted (SEA)
Prediction Confidence Score
0.675
Applicability Domain
0.802
Statistical Significance
9.00e-05
Supporting Reference Compounds
7
E-value
0.700643
Somatostatin receptor type 3 structureClick to view 3D structureSomatostatin receptor type 3P32745HumansPredicted (SEA)
Prediction Confidence Score
0.663
Applicability Domain
0.802
Statistical Significance
2.00e-04
Supporting Reference Compounds
57
E-value
1.55698
Somatostatin receptor type 1 structureClick to view 3D structureSomatostatin receptor type 1P30872HumansPredicted (SEA)
Prediction Confidence Score
0.66
Applicability Domain
0.802
Statistical Significance
1.50e-04
Supporting Reference Compounds
48
E-value
1.16774
Click to view 3D structureSomatostatin receptor type 3P30935Mus musculusPredicted (SEA)
Prediction Confidence Score
0.579
Applicability Domain
0.802
Statistical Significance
1.10e-04
Supporting Reference Compounds
12
E-value
0.856341
Melanocyte-stimulating hormone receptor structureClick to view 3D structureMelanocyte-stimulating hormone receptorQ01726HumansPredicted (SEA)
Prediction Confidence Score
0.509
Applicability Domain
0.55
Statistical Significance
0.0024
Supporting Reference Compounds
38
E-value
18.8395
Urotensin-2 receptor structureClick to view 3D structureUrotensin-2 receptorQ9UKP6HumansPredicted (SEA)
Prediction Confidence Score
0.502
Applicability Domain
0.59
Statistical Significance
2.70e-04
Supporting Reference Compounds
23
E-value
2.10193
Click to view 3D structureVoltage-dependent calcium channel alpha-1 subunitO18323Blattella germanicaPredicted (SEA)
Prediction Confidence Score
0.479
Applicability Domain
0.479
Statistical Significance
0.0012
Supporting Reference Compounds
1
E-value
9.73115
Click to view 3D structureMelanocyte-stimulating hormone receptorQ01727Mus musculusPredicted (SEA)
Prediction Confidence Score
0.474
Applicability Domain
0.515
Statistical Significance
0.0039
Supporting Reference Compounds
31
E-value
30.2833
Click to view 3D structureUrotensin-2 receptorP49684Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.474
Applicability Domain
0.59
Statistical Significance
2.40e-04
Supporting Reference Compounds
8
E-value
1.86838
Click to view 3D structureMu-type opioid receptorP33535Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.462
Applicability Domain
0.603
Statistical Significance
0.0127
Supporting Reference Compounds
229
E-value
99.0242
Click to view 3D structureMelanocortin receptor 3P32244Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.457
Applicability Domain
0.515
Statistical Significance
3.20e-04
Supporting Reference Compounds
9
E-value
2.49118
Sodium channel protein type 9 subunit alpha structureClick to view 3D structureSodium channel protein type 9 subunit alphaQ15858HumansPredicted (SEA)
Prediction Confidence Score
0.446
Applicability Domain
0.457
Statistical Significance
0.0056
Supporting Reference Compounds
125
E-value
43.2842
Sodium channel protein type 5 subunit alpha structureClick to view 3D structureSodium channel protein type 5 subunit alphaQ14524HumansPredicted (SEA)
Prediction Confidence Score
0.444
Applicability Domain
0.457
Statistical Significance
0.0037
Supporting Reference Compounds
139
E-value
28.7264
Sodium channel protein type 4 subunit alpha structureClick to view 3D structureSodium channel protein type 4 subunit alphaP35499HumansPredicted (SEA)
Prediction Confidence Score
0.442
Applicability Domain
0.446
Statistical Significance
0.0023
Supporting Reference Compounds
34
E-value
18.1389
Click to view 3D structureMelanocortin receptor 5P41149Mus musculusPredicted (SEA)
Prediction Confidence Score
0.441
Applicability Domain
0.515
Statistical Significance
0.0062
Supporting Reference Compounds
29
E-value
48.6558
Sodium channel protein type 8 subunit alpha structureClick to view 3D structureSodium channel protein type 8 subunit alphaQ9UQD0HumansPredicted (SEA)
Prediction Confidence Score
0.439
Applicability Domain
0.446
Statistical Significance
0.0035
Supporting Reference Compounds
65
E-value
27.3251
Interleukin-11 structureClick to view 3D structureInterleukin-11P20809HumansPredicted (SEA)
Prediction Confidence Score
0.434
Applicability Domain
0.434
Statistical Significance
0.0021
Supporting Reference Compounds
1
E-value
16.2705
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available