6-amino-2-[2-[[2-[[6-amino-2-[[7-[[5-amino-2-[[2-[[2-[[(6z)-21-[[2-[[3-[[15-[[6-amino-2-[[2-amino-3-(1h-indol-3-yl)propanoyl]amino]hexanoyl]amino]-12-(2-carboxyethyl)-9-methylidene-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]-3-methylbutanoyl]amino]-9-(3-amino-3-oxopropyl)-6-ethylidene-15,22-dimethyl-12-(2-methylpropyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-14-(2-amino-2-oxoethyl)-8,20-dimethyl-4-(2-methylpropyl)-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentazabicyclo[9.9.2]docosane-17-carbonyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]prop-2-enoylamino]hexanoic acid (CED0241960)

Record Information
Version1.0
Creation Date2026-08-28 03:59:21 UTC
Update Date2026-08-28 03:59:21 UTC
Accession NumberCHEM286217
Identification
Common Name6-amino-2-[2-[[2-[[6-amino-2-[[7-[[5-amino-2-[[2-[[2-[[(6z)-21-[[2-[[3-[[15-[[6-amino-2-[[2-amino-3-(1h-indol-3-yl)propanoyl]amino]hexanoyl]amino]-12-(2-carboxyethyl)-9-methylidene-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]-3-methylbutanoyl]amino]-9-(3-amino-3-oxopropyl)-6-ethylidene-15,22-dimethyl-12-(2-methylpropyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-14-(2-amino-2-oxoethyl)-8,20-dimethyl-4-(2-methylpropyl)-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentazabicyclo[9.9.2]docosane-17-carbonyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]prop-2-enoylamino]hexanoic acid
ClassSmall Molecule
Description
6-amino-2-[2-[[2-[[6-amino-2-[[7-[[5-amino-2-[[2-[[2-[[(6z)-21-[[2-[[3-[[15-[[6-amino-2-[[2-amino-3-(1h-indol-3-yl)propanoyl]amino]hexanoyl]amino]-12-(2-carboxyethyl)-9-methylidene-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]-3-methylbutanoyl]amino]-9-(3-amino-3-oxopropyl)-6-ethylidene-15,22-dimethyl-12-(2-methylpropyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-14-(2-amino-2-oxoethyl)-8,20-dimethyl-4-(2-methylpropyl)-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentazabicyclo[9.9.2]docosane-17-carbonyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]prop-2-enoylamino]hexanoic acid belongs to the polypeptides, a class of organic polymers within the organic compounds. With an average molecular weight of 3,321 g/mol, 6-amino-2-[2-[[2-[[6-amino-2-[[7-[[5-amino-2-[[2-[[2-[[(6z)-21-[[2-[[3-[[15-[[6-amino-2-[[2-amino-3-(1h-indol-3-yl)propanoyl]amino]hexanoyl]amino]-12-(2-carboxyethyl)-9-methylidene-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]-3-methylbutanoyl]amino]-9-(3-amino-3-oxopropyl)-6-ethylidene-15,22-dimethyl-12-(2-methylpropyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-14-(2-amino-2-oxoethyl)-8,20-dimethyl-4-(2-methylpropyl)-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentazabicyclo[9.9.2]docosane-17-carbonyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]prop-2-enoylamino]hexanoic acid is a heavy molecule. Its chemical formula is C148H227N39O38S5. This compound has been identified in or released from seven recorded sources. These include food, food processing and cookware, specifically in the treatment of hops and the preparation of wort and vinegar. Additionally, it is associated with electrical and electronic equipment such as coils and antennas, as well as building and construction materials including tents or canopies. It has also been found in household cleaning and consumer products, specifically pipe accessories.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC148H227N39O38S5
Average Molecular MassNot Available
Monoisotopic Mass3318.563 g/mol
CAS Registry Number1393-38-0
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCC(C)C(C(=O)NC(=C)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCCCN)NC(=O)C1CSC(C2C(=O)NC(CSC(C(C(=O)NC(C(=O)N2)CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC3=CC=CC=C3)NC(=O)C4CSC(C(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(=CC)C(=O)N4)CCC(=O)N)CC(C)C)C)NC(=O)C(C(C)C)NC(=O)C5CSC(C(C(=O)N6CCCC6C(=O)NCC(=O)N5)NC(=O)C7CSCC(C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)N7)CC(C)C)CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC8=CNC9=CC=CC=C98)N)C)C)C)C(=O)NC(C(=O)N1)CC(=O)N)C
InChI IdentifierInChI=1S/C148H227N39O38S5/c1-21-74(13)114(144(220)161-77(16)120(196)169-93(148(224)225)41-30-33-51-151)182-127(203)89(40-29-32-50-150)165-136(212)103-66-228-80(19)117-146(222)180-105(138(214)174-99(59-109(155)190)133(209)179-103)68-229-79(18)116(145(221)175-97(56-72(9)10)134(210)184-117)183-128(204)91(44-47-108(154)189)167-130(206)96(55-71(7)8)172-132(208)98(57-82-35-24-23-25-36-82)173-137(213)104-67-227-78(17)115(142(218)158-61-110(191)159-75(14)119(195)170-94(53-69(3)4)129(205)166-90(43-46-107(153)188)126(202)163-86(22-2)123(199)178-104)185-143(219)113(73(11)12)181-140(216)102-65-230-81(20)118(147(223)187-52-34-42-106(187)141(217)157-62-111(192)162-102)186-139(215)101-64-226-63-100(135(211)168-92(45-48-112(193)194)124(200)160-76(15)121(197)171-95(54-70(5)6)131(207)177-101)176-125(201)88(39-28-31-49-149)164-122(198)85(152)58-83-60-156-87-38-27-26-37-84(83)87/h22-27,35-38,60,69-75,78-81,85,88-106,113-118,156H,15-16,21,28-34,39-59,61-68,149-152H2,1-14,17-20H3,(H2,153,188)(H2,154,189)(H2,155,190)(H,157,217)(H,158,218)(H,159,191)(H,160,200)(H,161,220)(H,162,192)(H,163,202)(H,164,198)(H,165,212)(H,166,205)(H,167,206)(H,168,211)(H,169,196)(H,170,195)(H,171,197)(H,172,208)(H,173,213)(H,174,214)(H,175,221)(H,176,201)(H,177,207)(H,178,199)(H,179,209)(H,180,222)(H,181,216)(H,182,203)(H,183,204)(H,184,210)(H,185,219)(H,186,215)(H,193,194)(H,224,225)/b86-22-
InChI KeyWPLOVIFNBMNBPD-ATHMIXSHSA-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 ValuesNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
503Tents Or CanopiesBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
508CoilsElectrical & Electronic EquipmentNot Available
548Preparation Of VinegarFood, food processing & cookwareNot Available
550Preparation Of WortFood, food processing & cookwareNot Available
553Treatment Of HopsFood, food processing & cookwareNot Available
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
597ChemosterilantsAgriculture & land managementNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Sodium channel protein type 4 subunit alpha structureClick to view 3D structureSodium channel protein type 4 subunit alphaP35499HumansPredicted (SEA)13.8572
Sodium channel protein type 9 subunit alpha structureClick to view 3D structureSodium channel protein type 9 subunit alphaQ15858HumansPredicted (SEA)31.3732
Sodium channel protein type 8 subunit alpha structureClick to view 3D structureSodium channel protein type 8 subunit alphaQ9UQD0HumansPredicted (SEA)19.7737
Sodium channel protein type 5 subunit alpha structureClick to view 3D structureSodium channel protein type 5 subunit alphaQ14524HumansPredicted (SEA)23.2769
Tumor necrosis factor receptor superfamily member 10B structureClick to view 3D structureTumor necrosis factor receptor superfamily member 10BO14763HumansPredicted (SEA)9.41976
Click to view 3D structureVoltage-dependent calcium channel alpha-1 subunitO18323Blattella germanicaPredicted (SEA)18.9174
Click to view 3D structureAlpha-amylaseP56634Tenebrio molitorPredicted (SEA)11.5995
Click to view 3D structureEndothelin receptor type BQ9N0W7Oryctolagus cuniculusPredicted (SEA)9.34191
Click to view 3D structureSodium channel protein type 2 subunit alphaP04775Rattus norvegicusPredicted (SEA)20.3186
Interleukin-11 structureClick to view 3D structureInterleukin-11P20809HumansPredicted (SEA)24.0554
Plasma kallikrein structureClick to view 3D structurePlasma kallikreinP03952HumansPredicted (SEA)49.4343
Relaxin-3 receptor 2 structureClick to view 3D structureRelaxin-3 receptor 2Q8TDU9HumansPredicted (SEA)19.618
Prothrombin structureClick to view 3D structureProthrombinP00734HumansPredicted (SEA)100.893
Click to view 3D structureGlucagon-1O42143Xenopus laevisPredicted (SEA)70.4535
Click to view 3D structureG-protein coupled receptor MthO97148Drosophila melanogasterPredicted (SEA)72.3219
Plasminogen structureClick to view 3D structurePlasminogenP00747HumansPredicted (SEA)78.3942
Calcium and integrin-binding protein 1 structureClick to view 3D structureCalcium and integrin-binding protein 1Q99828HumansPredicted (SEA)22.187
Click to view 3D structureSodium channel protein type 9 subunit alphaQ62205Mus musculusPredicted (SEA)31.1397
Click to view 3D structureEndothelin receptor type BP28088Bos taurusPredicted (SEA)17.5939
Click to view 3D structureEndothelin-1 receptorP21450Bos taurusPredicted (SEA)20.4743
Click to view 3D structureSodium channel protein type 9 subunit alphaO08562Rattus norvegicusPredicted (SEA)41.3379
Sodium channel protein type 2 subunit alpha structureClick to view 3D structureSodium channel protein type 2 subunit alphaQ99250HumansPredicted (SEA)30.5169
Click to view 3D structureEnvelope glycoprotein gp160P19550Human immunodeficiency virus type 1 group M subtype B (isolate SF162)(HIV-1)Predicted (SEA)19.4623
Thymic stromal lymphopoietin structureClick to view 3D structureThymic stromal lymphopoietinQ969D9HumansPredicted (SEA)23.9776
Sodium channel protein type 7 subunit alpha structureClick to view 3D structureSodium channel protein type 7 subunit alphaQ01118HumansPredicted (SEA)24.0554
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available