CHEBI:177769 - Sovaprevir

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Sovaprevir
ChEBI ID CHEBI:177769
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C43H53N5O8S
Net Charge 0
Average Mass 799.980
Monoisotopic Mass 799.36148
InChI InChI=1S/C43H53N5O8S/c1-6-28-25-43(28,41(52)46-57(53,54)31-16-17-31)45-39(50)36-22-30(26-48(36)40(51)33(42(2,3)4)23-38(49)47-19-11-8-12-20-47)56-37-24-34(27-13-9-7-10-14-27)44-35-21-29(55-5)15-18-32(35)37/h6-7,9-10,13-15,18,21,24,28,30-31,33,36H,1,8,11-12,16-17,19-20,22-23,25-26H2,2-5H3,(H,45,50)(H,46,52)/t28-,30-,33-,36+,43-/m1/s1
InChIKey MHFMTUBUVQZIRE-WINRQGAFSA-N
SMILES S(=O)(=O)(NC(=O)[C@]1(NC(=O)[C@H]2N(C[C@H](OC=3C4=C(N=C(C3)C5=CC=CC=C5)C=C(OC)C=C4)C2)C(=O)[C@H](C(C)(C)C)CC(=O)N6CCCCC6)[C@@H](C1)C=C)C7CC7
Metabolite of Species Details
Sus scrofa (NCBI:txid9823) Found in sausage (ENVO:00002166). See: MetaboLights Study
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Sovaprevir (CHEBI:177769) is a dipeptide (CHEBI:46761)
IUPAC Name
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
Manual Xrefs Databases
28529313 ChemSpider
D10166 KEGG DRUG
DB12069 KEGG DRUG
View more database links
Registry Number Type Source
1001667-23-7 CAS Registry Number ChemIDplus