CHEBI:53777 - aliskiren fumarate

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ChEBI Name aliskiren fumarate
ChEBI ID CHEBI:53777
Definition The hemifumarate salt of aliskiren.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C64H110N6O16
Net Charge 0
Average Mass 1219.58880
Monoisotopic Mass 1218.798
InChI InChI=1S/2C30H53N3O6.C4H4O4/c2*1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36;5-3(6)1-2-4(7)8/h2*10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*22-,23-,24-,25-;/m00./s1
InChIKey KLRSDBSKUSSCGU-KRQUFFFQSA-N
SMILES OC(=O)\C=C\C(O)=O.COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC.COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC
Roles Classification
Application(s): antihypertensive agent
Any drug used in the treatment of acute or chronic vascular hypertension regardless of pharmacological mechanism.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing aliskiren fumarate (CHEBI:53777) has part aliskiren (CHEBI:601027)
aliskiren fumarate (CHEBI:53777) has role antihypertensive agent (CHEBI:35674)
aliskiren fumarate (CHEBI:53777) is a fumarate salt (CHEBI:50921)
IUPAC Name
bis{(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methyl-2-(propan-2-yl)nonanamide} (2E)-but-2-enedioate
Synonym Source
Aliskiren hemifumarate ChemIDplus
Manual Xrefs Databases
D06412 KEGG DRUG
DB01258 DrugBank
View more database links
Registry Numbers Types Sources
173334-58-2 CAS Registry Number ChemIDplus
173334-58-2 CAS Registry Number KEGG DRUG
8750478 Beilstein Registry Number Beilstein
Last Modified
09 December 2009