(1r,4s,7s,10s,13r,18r,21s,24s,27s,30r,33s,39s,42s)-n-[(2s)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-10-benzyl-33-[(2s)-butan-2-yl]-7,21,24,39-tetrakis(3-carbamimidamidopropyl)-13-[[(2s)-2-[[(2s)-2,6-diaminohexanoyl]amino]-3-(1h-indol-3-yl)propanoyl]amino]-27,42-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,20,23,26,29,32,35,38,41,44-tridecaoxo-4-propan-2-yl-15,16,46,47-tetrathia-2,5,8,11,19,22,25,28,31,34,37,40,43-tridecazabicyclo[28.14.4]octatetracontane-18-carboxamide (CED0314435)

Record Information
Version1.0
Creation Date2026-09-01 14:29:24 UTC
Update Date2026-09-01 14:29:24 UTC
Accession NumberCHEM360335
Identification
Common Name(1r,4s,7s,10s,13r,18r,21s,24s,27s,30r,33s,39s,42s)-n-[(2s)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-10-benzyl-33-[(2s)-butan-2-yl]-7,21,24,39-tetrakis(3-carbamimidamidopropyl)-13-[[(2s)-2-[[(2s)-2,6-diaminohexanoyl]amino]-3-(1h-indol-3-yl)propanoyl]amino]-27,42-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,20,23,26,29,32,35,38,41,44-tridecaoxo-4-propan-2-yl-15,16,46,47-tetrathia-2,5,8,11,19,22,25,28,31,34,37,40,43-tridecazabicyclo[28.14.4]octatetracontane-18-carboxamide
ClassSmall Molecule
Description
(1r,4s,7s,10s,13r,18r,21s,24s,27s,30r,33s,39s,42s)-n-[(2s)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-10-benzyl-33-[(2s)-butan-2-yl]-7,21,24,39-tetrakis(3-carbamimidamidopropyl)-13-[[(2s)-2-[[(2s)-2,6-diaminohexanoyl]amino]-3-(1h-indol-3-yl)propanoyl]amino]-27,42-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,20,23,26,29,32,35,38,41,44-tridecaoxo-4-propan-2-yl-15,16,46,47-tetrathia-2,5,8,11,19,22,25,28,31,34,37,40,43-tridecazabicyclo[28.14.4]octatetracontane-18-carboxamide is a chemical compound with the formula C99H151N35O19S4. With an average molecular weight of 2,264 g/mol, (1r,4s,7s,10s,13r,18r,21s,24s,27s,30r,33s,39s,42s)-n-[(2s)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-10-benzyl-33-[(2s)-butan-2-yl]-7,21,24,39-tetrakis(3-carbamimidamidopropyl)-13-[[(2s)-2-[[(2s)-2,6-diaminohexanoyl]amino]-3-(1h-indol-3-yl)propanoyl]amino]-27,42-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,20,23,26,29,32,35,38,41,44-tridecaoxo-4-propan-2-yl-15,16,46,47-tetrathia-2,5,8,11,19,22,25,28,31,34,37,40,43-tridecazabicyclo[28.14.4]octatetracontane-18-carboxamide is a heavy molecule. This compound has been identified in one recorded source, specifically within food, food processing, and cookware during the preparation of wort.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC99H151N35O19S4
Average Molecular MassNot Available
Monoisotopic Mass2262.081 g/mol
CAS Registry Number118231-04-2
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCC(C)C1C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CCCNC(=N)N)CC3=CC=C(C=C3)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC4=CC=C(C=C4)O)CCCNC(=N)N)CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CCCCN)N)CC7=CC=CC=C7)CCCNC(=N)N)C(C)C
InChI IdentifierInChI=1S/C99H151N35O19S4/c1-5-53(4)78-94(153)132-75-51-157-156-50-74(91(150)127-69(43-55-28-32-58(135)33-29-55)85(144)121-64(24-14-38-114-96(105)106)81(140)119-47-76(137)133-78)131-93(152)77(52(2)3)134-84(143)67(27-17-41-117-99(111)112)124-86(145)68(42-54-18-7-6-8-19-54)126-90(149)73(130-88(147)71(125-80(139)61(101)21-11-12-36-100)45-57-46-118-62-22-10-9-20-60(57)62)49-155-154-48-72(89(148)120-63(79(102)138)23-13-37-113-95(103)104)129-83(142)66(26-16-40-116-98(109)110)122-82(141)65(25-15-39-115-97(107)108)123-87(146)70(128-92(75)151)44-56-30-34-59(136)35-31-56/h6-10,18-20,22,28-35,46,52-53,61,63-75,77-78,118,135-136H,5,11-17,21,23-27,36-45,47-51,100-101H2,1-4H3,(H2,102,138)(H,119,140)(H,120,148)(H,121,144)(H,122,141)(H,123,146)(H,124,145)(H,125,139)(H,126,149)(H,127,150)(H,128,151)(H,129,142)(H,130,147)(H,131,152)(H,132,153)(H,133,137)(H,134,143)(H4,103,104,113)(H4,105,106,114)(H4,107,108,115)(H4,109,110,116)(H4,111,112,117)/t53-,61-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,77-,78-/m0/s1
InChI KeyZJQFYZCNRTZAIM-PMXBASNASA-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
550Preparation Of WortFood, food processing & cookwareNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Sodium channel protein type 9 subunit alpha structureClick to view 3D structureSodium channel protein type 9 subunit alphaQ15858HumansPredicted (SEA)7.62922
Sodium channel protein type 4 subunit alpha structureClick to view 3D structureSodium channel protein type 4 subunit alphaP35499HumansPredicted (SEA)5.29375
Sodium channel protein type 8 subunit alpha structureClick to view 3D structureSodium channel protein type 8 subunit alphaQ9UQD0HumansPredicted (SEA)4.5931
Sodium channel protein type 5 subunit alpha structureClick to view 3D structureSodium channel protein type 5 subunit alphaQ14524HumansPredicted (SEA)4.82665
Click to view 3D structureVoltage-dependent calcium channel alpha-1 subunitO18323Blattella germanicaPredicted (SEA)3.19182
Interleukin-11 structureClick to view 3D structureInterleukin-11P20809HumansPredicted (SEA)4.67095
Tumor necrosis factor receptor superfamily member 10B structureClick to view 3D structureTumor necrosis factor receptor superfamily member 10BO14763HumansPredicted (SEA)3.34752
Click to view 3D structureSodium channel protein type 2 subunit alphaP04775Rattus norvegicusPredicted (SEA)4.43741
Relaxin-3 receptor 2 structureClick to view 3D structureRelaxin-3 receptor 2Q8TDU9HumansPredicted (SEA)5.13805
Somatostatin receptor type 5 structureClick to view 3D structureSomatostatin receptor type 5P35346HumansPredicted (SEA)4.9045
Somatostatin receptor type 2 structureClick to view 3D structureSomatostatin receptor type 2P30874HumansPredicted (SEA)4.98235
Somatostatin receptor type 3 structureClick to view 3D structureSomatostatin receptor type 3P32745HumansPredicted (SEA)5.68299
Click to view 3D structureSodium channel protein type 9 subunit alphaO08562Rattus norvegicusPredicted (SEA)4.04816
Somatostatin receptor type 1 structureClick to view 3D structureSomatostatin receptor type 1P30872HumansPredicted (SEA)5.0602
Somatostatin receptor type 4 structureClick to view 3D structureSomatostatin receptor type 4P31391HumansPredicted (SEA)5.99439
Sodium channel protein type 2 subunit alpha structureClick to view 3D structureSodium channel protein type 2 subunit alphaQ99250HumansPredicted (SEA)5.83869
Plasminogen structureClick to view 3D structurePlasminogenP00747HumansPredicted (SEA)14.0129
Sodium channel protein type 7 subunit alpha structureClick to view 3D structureSodium channel protein type 7 subunit alphaQ01118HumansPredicted (SEA)8.09632
Click to view 3D structureSodium channel protein type 9 subunit alphaQ62205Mus musculusPredicted (SEA)6.15009
Prothrombin structureClick to view 3D structureProthrombinP00734HumansPredicted (SEA)26.313
Plasma kallikrein structureClick to view 3D structurePlasma kallikreinP03952HumansPredicted (SEA)18.1389
Urotensin-2 receptor structureClick to view 3D structureUrotensin-2 receptorQ9UKP6HumansPredicted (SEA)2.49118
Click to view 3D structureSomatostatin receptor type 5P30938Rattus norvegicusPredicted (SEA)5.0602
Click to view 3D structureSomatostatin receptor type 2P30875MousePredicted (SEA)5.0602
Melanocyte-stimulating hormone receptor structureClick to view 3D structureMelanocyte-stimulating hormone receptorQ01726HumansPredicted (SEA)31.6068
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available