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CHEBI:759849 - nx-5948

Default Structure
ChEBI IDCHEBI:759849
ChEBI Namenx-5948
Stars
Last Modified30 June 2026
SubmitterChEMBL
DownloadsMolfile
FormulaC42H54N12O5
Net Charge0
Average Mass806.973
Monoisotopic Mass806.43401
SMILESCN1CCN([C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc(C5CCN(CC6CCN(c7ccc(C(=O)N[C@H]8CCC(=O)NC8=O)nc7)CC6)CC5)cc4)n3)C2)C1=O
InChIInChI=1S/C42H54N12O5/c1-50-21-22-54(42(50)59)32-3-2-16-53(26-32)35-24-45-37(38(43)56)39(48-35)46-30-6-4-28(5-7-30)29-14-17-51(18-15-29)25-27-12-19-52(20-13-27)31-8-9-33(44-23-31)40(57)47-34-10-11-36(55)49-41(34)58/h4-9,23-24,27,29,32,34H,2-3,10-22,25-26H2,1H3,(H2,43,56)(H,46,48)(H,47,57)(H,49,55,58)/t32-,34+/m1/s1
InChIKeyHPTPDBYCFHFWJG-CWTKIQHKSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
nx-5948 (CHEBI:759849) is a N-acyl-amino acid (CHEBI:51569)
Synonyms  Source
BTK-IN-24ChEMBL
Nx-5948ChEMBL
Citations