(3s)-4-[[2-[[(2s)-1-[[(2s,3s)-1-[[(2s)-1-[[(2s)-1-[(2s)-2-[[(2s)-1-[[(2s)-1-[[(1r,2as,4s,5as,7r,8as,10s,11ar,13s,14as,16s,17as,20as,22s,25s,26as,28s,29as,31s,32as,37s,38as,40s,41as,43s,44ar,46s,47as,50as,52s,53as,55s,58r,59as,63r,65as,66s,68as,69s,72s,75r,78s,84s,90s,99r)-10,14a,55-tris(4-aminobutyl)-20a-(2-amino-2-oxoethyl)-32a-(3-amino-3-oxopropyl)-47a,78-dibenzyl-40,50a-bis[(2s)-butan-2-yl]-28,59a-bis(3-carbamimidamidopropyl)-17a,52-bis(2-carboxyethyl)-58-[[(1s)-1-carboxy-2-(1h-imidazol-5-yl)ethyl]carbamoyl]-2a,13,25,46-tetrakis(carboxymethyl)-5a,29a,65a-tris[(1r)-1-hydroxyethyl]-38a,41a,90-tris(hydroxymethyl)-69-[(4-hydroxyphenyl)methyl]-72-(1h-imidazol-5-ylmethyl)-4-(1h-indol-3-ylmethyl)-26a,68a-dimethyl-8a,16,53a-tris(2-methylpropyl)-a,2,3a,5,6a,8,9a,11,12a,14,15a,17,18a,21a,23,24a,26,27a,29,30a,32,33a,35,36a,38,39a,41,42a,44,45a,47,48a,50,51a,53,54a,56,57a,60a,63a,64,66a,67,69a,70,73,76,79,85,88,91,94,97-tripentacontaoxo-31,37,43,66-tetra(propan-2-yl)-60,61,72a,73a,76a,77a,80a,81a-octathia-1a,3,4a,6,7a,9,10a,12,13a,15,16a,18,19a,22a,24,25a,27,28a,30,31a,33,34a,36,37a,39,40a,42,43a,45,46a,48,49a,51,52a,54,55a,57,58a,61a,64a,65,67a,68,70a,71,74,77,80,86,89,92,95,98-tripentacontazahexacyclo[97.71.4.47,111.475,144.018,22.080,84]dooctacontahectan-63-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-3-(1h-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-amino-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-[[(2s)-2-[[(2s)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoic acid (CED0300450)

Record Information
Version1.0
Creation Date2026-08-31 15:02:39 UTC
Update Date2026-08-31 15:02:39 UTC
Accession NumberCHEM346036
Identification
Common Name(3s)-4-[[2-[[(2s)-1-[[(2s,3s)-1-[[(2s)-1-[[(2s)-1-[(2s)-2-[[(2s)-1-[[(2s)-1-[[(1r,2as,4s,5as,7r,8as,10s,11ar,13s,14as,16s,17as,20as,22s,25s,26as,28s,29as,31s,32as,37s,38as,40s,41as,43s,44ar,46s,47as,50as,52s,53as,55s,58r,59as,63r,65as,66s,68as,69s,72s,75r,78s,84s,90s,99r)-10,14a,55-tris(4-aminobutyl)-20a-(2-amino-2-oxoethyl)-32a-(3-amino-3-oxopropyl)-47a,78-dibenzyl-40,50a-bis[(2s)-butan-2-yl]-28,59a-bis(3-carbamimidamidopropyl)-17a,52-bis(2-carboxyethyl)-58-[[(1s)-1-carboxy-2-(1h-imidazol-5-yl)ethyl]carbamoyl]-2a,13,25,46-tetrakis(carboxymethyl)-5a,29a,65a-tris[(1r)-1-hydroxyethyl]-38a,41a,90-tris(hydroxymethyl)-69-[(4-hydroxyphenyl)methyl]-72-(1h-imidazol-5-ylmethyl)-4-(1h-indol-3-ylmethyl)-26a,68a-dimethyl-8a,16,53a-tris(2-methylpropyl)-a,2,3a,5,6a,8,9a,11,12a,14,15a,17,18a,21a,23,24a,26,27a,29,30a,32,33a,35,36a,38,39a,41,42a,44,45a,47,48a,50,51a,53,54a,56,57a,60a,63a,64,66a,67,69a,70,73,76,79,85,88,91,94,97-tripentacontaoxo-31,37,43,66-tetra(propan-2-yl)-60,61,72a,73a,76a,77a,80a,81a-octathia-1a,3,4a,6,7a,9,10a,12,13a,15,16a,18,19a,22a,24,25a,27,28a,30,31a,33,34a,36,37a,39,40a,42,43a,45,46a,48,49a,51,52a,54,55a,57,58a,61a,64a,65,67a,68,70a,71,74,77,80,86,89,92,95,98-tripentacontazahexacyclo[97.71.4.47,111.475,144.018,22.080,84]dooctacontahectan-63-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-3-(1h-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-amino-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-[[(2s)-2-[[(2s)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoic acid
ClassSmall Molecule
Description
This compound has the chemical formula C301H456N90O94S8. With an average molecular weight of 7,096 g/mol, this compound is a heavy molecule.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC301H456N90O94S8
Average Molecular MassNot Available
Monoisotopic Mass7091.143 g/mol
CAS Registry Number92480-98-3
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N5CCCC5C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC6=CC=CC=C6)NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC4=O)CCCCN)CCC(=O)O)CC(=O)N)C)C(C)O)CCC(=O)N)CO)CO)C(=O)NC(C(=O)N7CCCC7C(=O)NCC(=O)NC(C(=O)NCC(=O)NCC(=O)N3)CO)CC8=CC=CC=C8)CC9=CN=CN9)CC1=CC=C(C=C1)O)C(C)C)NC(=O)C(CC(=O)N)NC(=O)C(CC1=CN=CN1)NC(=O)C1CCCN1C(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(C(C)CC)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)C)NC(=O)CN)C(=O)NC(CC1=CN=CN1)C(=O)O)CCCCN)CCC(=O)O)CC(=O)O)C(C)C)C(C)CC)C(C)C)C(C)C)CCCNC(=N)N)CC(=O)O)CC(C)C)CC(=O)O)CCCCN)NC(=O)C(NC2=O)CC1=CNC2=CC=CC=C21)CC(C)C)C(C)O)CC(=O)O)C)C(C)O)CCCNC(=N)N)CC(C)C
InChI IdentifierInChI=1S/C301H456N90O94S8/c1-29-147(20)237(384-268(454)180(96-158-67-71-164(398)72-68-158)341-220(410)120-330-250(436)188(105-227(419)420)358-255(441)172(62-47-87-320-300(312)313)350-285(471)233(143(12)13)378-214(404)110-305)289(475)337-151(24)243(429)352-177(76-80-211(307)401)295(481)390-90-50-65-208(390)282(468)361-185(101-162-113-317-137-334-162)263(449)357-187(104-213(309)403)265(451)376-206-135-493-492-134-205(279(465)369-195(298(484)485)102-163-114-318-138-335-163)372-256(442)171(60-42-45-85-304)345-257(443)175(77-81-225(415)416)340-219(409)119-329-251(437)189(106-228(421)422)366-287(473)236(146(18)19)383-291(477)239(149(22)31-3)386-288(474)234(144(14)15)379-223(413)124-332-284(470)232(142(10)11)381-259(445)173(63-48-88-321-301(314)315)346-266(452)191(108-230(425)426)362-283(469)209-66-51-91-391(209)296(482)193(94-141(8)9)367-267(453)190(107-229(423)424)359-254(440)170(59-41-44-84-303)348-275(461)202-131-489-488-130-201-274(460)347-169(58-40-43-83-302)253(439)349-176(78-82-226(417)418)258(444)356-186(103-212(308)402)249(435)327-117-216(406)336-150(23)245(431)387-241(154(27)396)293(479)351-174(75-79-210(306)400)247(433)325-121-221(411)343-197(126-393)271(457)370-198(127-394)272(458)377-203-132-490-491-133-204(375-264(450)184(100-161-112-316-136-333-161)355-261(447)181(97-159-69-73-165(399)74-70-159)365-286(472)235(145(16)17)382-280(206)466)278(464)368-194(98-157-54-36-33-37-55-157)297(483)389-89-49-64-207(389)281(467)331-122-222(412)342-196(125-392)252(438)324-115-215(405)323-116-217(407)344-199(273(459)360-192(109-231(427)428)270(456)388-242(155(28)397)294(480)364-179(93-140(6)7)260(446)373-201)128-486-487-129-200(276(462)354-183(262(448)374-202)99-160-111-322-167-57-39-38-56-166(160)167)371-244(430)152(25)338-292(478)240(153(26)395)380-224(414)123-326-246(432)168(61-46-86-319-299(310)311)339-218(408)118-328-248(434)178(92-139(4)5)363-290(476)238(148(21)30-2)385-269(455)182(353-277(203)463)95-156-52-34-32-35-53-156/h32-39,52-57,67-74,111-114,136-155,168-209,232-242,322,392-399H,29-31,40-51,58-66,75-110,115-135,302-305H2,1-28H3,(H2,306,400)(H2,307,401)(H2,308,402)(H2,309,403)(H,316,333)(H,317,334)(H,318,335)(H,323,405)(H,324,438)(H,325,433)(H,326,432)(H,327,435)(H,328,434)(H,329,437)(H,330,436)(H,331,467)(H,332,470)(H,336,406)(H,337,475)(H,338,478)(H,339,408)(H,340,409)(H,341,410)(H,342,412)(H,343,411)(H,344,407)(H,345,443)(H,346,452)(H,347,460)(H,348,461)(H,349,439)(H,350,471)(H,351,479)(H,352,429)(H,353,463)(H,354,462)(H,355,447)(H,356,444)(H,357,449)(H,358,441)(H,359,440)(H,360,459)(H,361,468)(H,362,469)(H,363,476)(H,364,480)(H,365,472)(H,366,473)(H,367,453)(H,368,464)(H,369,465)(H,370,457)(H,371,430)(H,372,442)(H,373,446)(H,374,448)(H,375,450)(H,376,451)(H,377,458)(H,378,404)(H,379,413)(H,380,414)(H,381,445)(H,382,466)(H,383,477)(H,384,454)(H,385,455)(H,386,474)(H,387,431)(H,388,456)(H,415,416)(H,417,418)(H,419,420)(H,421,422)(H,423,424)(H,425,426)(H,427,428)(H,484,485)(H4,310,311,319)(H4,312,313,320)(H4,314,315,321)/t147-,148-,149-,150-,151-,152-,153+,154+,155+,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,194-,195-,196-,197-,198-,199-,200-,201-,202-,203-,204-,205-,206-,207-,208-,209-,232-,233-,234-,235-,236-,237-,238-,239-,240-,241-,242-/m0/s1
InChI KeyXFXWGDISSCOUPD-HBNVHULSSA-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
Sodium channel protein type 4 subunit alpha structureClick to view 3D structureSodium channel protein type 4 subunit alphaP35499HumansPredicted (SEA)3.89246
Sodium channel protein type 9 subunit alpha structureClick to view 3D structureSodium channel protein type 9 subunit alphaQ15858HumansPredicted (SEA)5.29375
Sodium channel protein type 5 subunit alpha structureClick to view 3D structureSodium channel protein type 5 subunit alphaQ14524HumansPredicted (SEA)4.67095
Click to view 3D structureAlpha-amylaseP56634Tenebrio molitorPredicted (SEA)2.02408
Sodium channel protein type 8 subunit alpha structureClick to view 3D structureSodium channel protein type 8 subunit alphaQ9UQD0HumansPredicted (SEA)5.13805
Relaxin-3 receptor 2 structureClick to view 3D structureRelaxin-3 receptor 2Q8TDU9HumansPredicted (SEA)3.89246
Erythropoietin receptor structureClick to view 3D structureErythropoietin receptorP19235HumansPredicted (SEA)0.311397
Prothrombin structureClick to view 3D structureProthrombinP00734HumansPredicted (SEA)11.8331
Plasma kallikrein structureClick to view 3D structurePlasma kallikreinP03952HumansPredicted (SEA)6.69503
Plasminogen structureClick to view 3D structurePlasminogenP00747HumansPredicted (SEA)8.71911
Click to view 3D structureSodium channel protein type 2 subunit alphaP04775Rattus norvegicusPredicted (SEA)4.9045
Interleukin-11 structureClick to view 3D structureInterleukin-11P20809HumansPredicted (SEA)6.07224
Click to view 3D structureEnvelope glycoprotein gp160P19550Human immunodeficiency virus type 1 group M subtype B (isolate SF162)(HIV-1)Predicted (SEA)3.58106
Click to view 3D structureVoltage-dependent calcium channel alpha-1 subunitO18323Blattella germanicaPredicted (SEA)7.62922
Click to view 3D structureSodium channel protein type 9 subunit alphaQ62205Mus musculusPredicted (SEA)3.03612
Click to view 3D structureCalcitonin receptorP32214Rattus norvegicusPredicted (SEA)5.68299
Click to view 3D structureEndothelin receptor type BQ9N0W7Oryctolagus cuniculusPredicted (SEA)2.88042
Click to view 3D structurePlacenta growth factorP49764Mus musculusPredicted (SEA)2.17978
Click to view 3D structureSodium channel protein type 9 subunit alphaO08562Rattus norvegicusPredicted (SEA)7.47353
Sodium channel protein type 7 subunit alpha structureClick to view 3D structureSodium channel protein type 7 subunit alphaQ01118HumansPredicted (SEA)8.09632
Tumor necrosis factor receptor superfamily member 10B structureClick to view 3D structureTumor necrosis factor receptor superfamily member 10BO14763HumansPredicted (SEA)6.38364
Coagulation factor XII structureClick to view 3D structureCoagulation factor XIIP00748HumansPredicted (SEA)5.60514
Click to view 3D structureCatenin beta-1Q02248Mus musculusPredicted (SEA)1.24559
Click to view 3D structureSclerostinQ99P67Rattus norvegicusPredicted (SEA)35.1878
Sodium channel protein type 1 subunit alpha structureClick to view 3D structureSodium channel protein type 1 subunit alphaP35498HumansPredicted (SEA)8.17417
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available