(1r,4s,7s,13s,16s,19r,22s,25s,31s,34s,37s,40s,46s,49r,52s,55s,58s,64s,67s,70s,73s,76s,79r,82r,87r,90s)-58-(3-amino-3-oxopropyl)-87-[[(2s)-2-aminopropanoyl]amino]-76-benzyl-7,22,52-tris[(2s)-butan-2-yl]-4,34,37,64-tetrakis(3-carbamimidamidopropyl)-31-(2-carboxyethyl)-46-[(1r)-1-hydroxyethyl]-40,55,90-tris[(4-hydroxyphenyl)methyl]-70-(1h-indol-3-ylmethyl)-16,25,73-trimethyl-67-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,88,91-octacosaoxo-84,85,94,95,98,99-hexathia-3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,89,92-octacosazatetracyclo[47.43.4.419,79.09,13]hectane-82-carboxylic acid (CED0246238)

Record Information
Version1.0
Creation Date2026-08-28 10:34:12 UTC
Update Date2026-08-28 10:34:12 UTC
Accession NumberCHEM290662
Identification
Common Name(1r,4s,7s,13s,16s,19r,22s,25s,31s,34s,37s,40s,46s,49r,52s,55s,58s,64s,67s,70s,73s,76s,79r,82r,87r,90s)-58-(3-amino-3-oxopropyl)-87-[[(2s)-2-aminopropanoyl]amino]-76-benzyl-7,22,52-tris[(2s)-butan-2-yl]-4,34,37,64-tetrakis(3-carbamimidamidopropyl)-31-(2-carboxyethyl)-46-[(1r)-1-hydroxyethyl]-40,55,90-tris[(4-hydroxyphenyl)methyl]-70-(1h-indol-3-ylmethyl)-16,25,73-trimethyl-67-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,88,91-octacosaoxo-84,85,94,95,98,99-hexathia-3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,89,92-octacosazatetracyclo[47.43.4.419,79.09,13]hectane-82-carboxylic acid
ClassSmall Molecule
Description
(1r,4s,7s,13s,16s,19r,22s,25s,31s,34s,37s,40s,46s,49r,52s,55s,58s,64s,67s,70s,73s,76s,79r,82r,87r,90s)-58-(3-amino-3-oxopropyl)-87-[[(2s)-2-aminopropanoyl]amino]-76-benzyl-7,22,52-tris[(2s)-butan-2-yl]-4,34,37,64-tetrakis(3-carbamimidamidopropyl)-31-(2-carboxyethyl)-46-[(1r)-1-hydroxyethyl]-40,55,90-tris[(4-hydroxyphenyl)methyl]-70-(1h-indol-3-ylmethyl)-16,25,73-trimethyl-67-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,88,91-octacosaoxo-84,85,94,95,98,99-hexathia-3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,89,92-octacosazatetracyclo[47.43.4.419,79.09,13]hectane-82-carboxylic acid belongs to the polypeptides, a class of organic polymers within the organic compounds. With an average molecular weight of 3,442 g/mol, (1r,4s,7s,13s,16s,19r,22s,25s,31s,34s,37s,40s,46s,49r,52s,55s,58s,64s,67s,70s,73s,76s,79r,82r,87r,90s)-58-(3-amino-3-oxopropyl)-87-[[(2s)-2-aminopropanoyl]amino]-76-benzyl-7,22,52-tris[(2s)-butan-2-yl]-4,34,37,64-tetrakis(3-carbamimidamidopropyl)-31-(2-carboxyethyl)-46-[(1r)-1-hydroxyethyl]-40,55,90-tris[(4-hydroxyphenyl)methyl]-70-(1h-indol-3-ylmethyl)-16,25,73-trimethyl-67-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,88,91-octacosaoxo-84,85,94,95,98,99-hexathia-3,6,9,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,89,92-octacosazatetracyclo[47.43.4.419,79.09,13]hectane-82-carboxylic acid is a heavy molecule. It has the formula C150H222N44O38S6.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC150H222N44O38S6
Average Molecular MassNot Available
Monoisotopic Mass3439.512 g/mol
CAS Registry Number148093-65-6
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N3)CC5=CC=C(C=C5)O)NC(=O)C(C)N)C(=O)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC2=O)C(C)CC)CC6=CC=C(C=C6)O)CCC(=O)N)CCCNC(=N)N)CC(C)C)CC7=CNC8=CC=CC=C87)C)CC9=CC=CC=C9)C(=O)N1)C)C(C)CC)CCCNC(=N)N)C(C)O)CC1=CC=C(C=C1)O)CCCNC(=N)N)CCCNC(=N)N)CCC(=O)O)C
InChI IdentifierInChI=1S/C150H222N44O38S6/c1-14-74(6)116-142(227)171-78(10)121(206)166-64-112(200)173-97(49-51-115(203)204)129(214)175-93(32-23-53-162-148(155)156)127(212)174-94(33-24-54-163-149(157)158)128(213)180-99(59-83-36-42-87(196)43-37-83)125(210)168-66-114(202)190-119(81(13)195)144(229)188-108-71-236-233-68-105-136(221)176-95(34-25-55-164-150(159)160)130(215)193-118(76(8)16-3)145(230)194-56-26-35-110(194)141(226)170-80(12)123(208)185-107(139(224)191-116)70-235-234-69-106(138(223)189-109(146(231)232)72-238-237-67-104(184-120(205)77(9)151)137(222)181-101(135(220)186-105)60-84-38-44-88(197)45-39-84)187-134(219)100(58-82-27-18-17-19-28-82)178-122(207)79(11)169-131(216)103(62-86-63-165-91-30-21-20-29-90(86)91)182-132(217)98(57-73(4)5)179-126(211)92(31-22-52-161-147(153)154)172-113(201)65-167-124(209)96(48-50-111(152)199)177-133(218)102(61-85-40-46-89(198)47-41-85)183-143(228)117(75(7)15-2)192-140(108)225/h17-21,27-30,36-47,63,73-81,92-110,116-119,165,195-198H,14-16,22-26,31-35,48-62,64-72,151H2,1-13H3,(H2,152,199)(H,166,206)(H,167,209)(H,168,210)(H,169,216)(H,170,226)(H,171,227)(H,172,201)(H,173,200)(H,174,212)(H,175,214)(H,176,221)(H,177,218)(H,178,207)(H,179,211)(H,180,213)(H,181,222)(H,182,217)(H,183,228)(H,184,205)(H,185,208)(H,186,220)(H,187,219)(H,188,229)(H,189,223)(H,190,202)(H,191,224)(H,192,225)(H,193,215)(H,203,204)(H,231,232)(H4,153,154,161)(H4,155,156,162)(H4,157,158,163)(H4,159,160,164)/t74-,75-,76-,77-,78-,79-,80-,81+,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,116-,117-,118-,119-/m0/s1
InChI KeyKRJOFJHOZZPBKI-KSWODRSDSA-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
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Alpha-amylase structureClick to view 3D structureAlpha-amylaseP56634Tenebrio molitorPredicted (SEA)0.544945
Inducible T-cell costimulator structureClick to view 3D structureInducible T-cell costimulatorQ9Y6W8HumansPredicted (SEA)1.32344
Sodium channel protein type 4 subunit alpha structureClick to view 3D structureSodium channel protein type 4 subunit alphaP35499HumansPredicted (SEA)5.83869
Sodium channel protein type 9 subunit alpha structureClick to view 3D structureSodium channel protein type 9 subunit alphaQ15858HumansPredicted (SEA)9.34191
Kallikrein-4 structureClick to view 3D structureKallikrein-4Q9Y5K2HumansPredicted (SEA)1.01204
Sodium channel protein type 5 subunit alpha structureClick to view 3D structureSodium channel protein type 5 subunit alphaQ14524HumansPredicted (SEA)6.61718
Sodium channel protein type 8 subunit alpha structureClick to view 3D structureSodium channel protein type 8 subunit alphaQ9UQD0HumansPredicted (SEA)5.52729
Plasminogen structureClick to view 3D structurePlasminogenP00747HumansPredicted (SEA)5.44945
Prothrombin structureClick to view 3D structureProthrombinP00734HumansPredicted (SEA)7.23998
Plasma kallikrein structureClick to view 3D structurePlasma kallikreinP03952HumansPredicted (SEA)3.97031
Click to view 3D structureKallikrein-14Q9P0G3HumansPredicted (SEA)1.16774
Serine protease 1 structureClick to view 3D structureSerine protease 1P00760Bos taurusPredicted (SEA)3.73676
Kallikrein-5 structureClick to view 3D structureKallikrein-5Q9Y337HumansPredicted (SEA)1.16774
Calcium and integrin-binding protein 1 structureClick to view 3D structureCalcium and integrin-binding protein 1Q99828HumansPredicted (SEA)0.856341
Suppressor of tumorigenicity 14 protein structureClick to view 3D structureSuppressor of tumorigenicity 14 proteinQ9Y5Y6HumansPredicted (SEA)5.52729
Epidermal growth factor receptor substrate 15 structureClick to view 3D structureEpidermal growth factor receptor substrate 15P42566HumansPredicted (SEA)1.24559
Interleukin-11 structureClick to view 3D structureInterleukin-11P20809HumansPredicted (SEA)5.0602
Kallikrein-7 structureClick to view 3D structureKallikrein-7P49862HumansPredicted (SEA)2.17978
Thymic stromal lymphopoietin structureClick to view 3D structureThymic stromal lymphopoietinQ969D9HumansPredicted (SEA)1.40129
Click to view 3D structureVoltage-dependent calcium channel alpha-1 subunitO18323Blattella germanicaPredicted (SEA)6.07224
Cathepsin G structureClick to view 3D structureCathepsin GP08311HumansPredicted (SEA)1.55698
Coagulation factor XII structureClick to view 3D structureCoagulation factor XIIP00748HumansPredicted (SEA)2.80257
Relaxin-3 receptor 2 structureClick to view 3D structureRelaxin-3 receptor 2Q8TDU9HumansPredicted (SEA)6.30579
Coagulation factor XI structureClick to view 3D structureCoagulation factor XIP03951HumansPredicted (SEA)6.46149
Envelope glycoprotein gp160 structureClick to view 3D structureEnvelope glycoprotein gp160P19550Human immunodeficiency virus type 1 group M subtype B (isolate SF162)(HIV-1)Predicted (SEA)3.81461
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available