<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2026-04-14 17:33:16 UTC</creation_date>
  <update_date>2026-08-22 07:52:24 UTC</update_date>
  <accession/>
  <common_name>Boceprevir</common_name>
  <class>SmallMolecule</class>
  <description>Boceprevir is an organic compound with the chemical formula C27H45N5O5. Boceprevir belongs to the hybrid peptides, a subclass of peptidomimetics within the organic compounds. With an average molecular weight of 519.68 g/mol, Boceprevir is a heavy molecule.

This compound is recorded as being released from two sources: food, food processing &amp; cookware (preparation of malt) and healthcare, pharmaceuticals &amp; veterinary products (antivirals). Exposure to the substance occurs through subcutaneous and oral routes. Boceprevir acts on two recorded protein targets, functioning as an inhibitor/modulator of the genome polyprotein (NS3/4A) and the genome polyprotein.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C27H45N5O5</chemical_formula>
  <average_molecular_weight>519.6767</average_molecular_weight>
  <monisotopic_moleculate_weight>519.342069575</monisotopic_moleculate_weight>
  <iupac_name/>
  <traditional_iupac/>
  <cas_registry_number>394730-60-0</cas_registry_number>
  <smiles>[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C</smiles>
  <inchi>InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1</inchi>
  <inchikey>LHHCSNFAOIFYRV-DOVBMPENSA-N</inchikey>
  <taxonomy>
    <kingdom/>
    <super_class/>
    <class/>
    <sub_class/>
    <direct_parent/>
    <alternate_parents/>
    <substituents/>
    <molecular_framework/>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways>
    <pathway>
      <name>Boceprevir Action Pathway</name>
      <smpdb_id>SMP0125956</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>Grazoprevir Action Pathway</name>
      <smpdb_id>SMP0125958</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>Boceprevir Drug Metabolism</name>
      <smpdb_id>SMP0130855</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>Boceprevir Drug Metabolism Action Pathway</name>
      <smpdb_id>SMP0144193</smpdb_id>
      <kegg_map_id/>
    </pathway>
  </pathways>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>1.78</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>average_mass</kind>
      <value>519.6767</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>519.342069575</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C27H45N5O5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>LHHCSNFAOIFYRV-DOVBMPENSA-N</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7226f8dca8&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB08873</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>10324367</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id/>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
  <stitch_id/>
  <actor_id/>
  <pdb_id/>
  <wikipidia/>
  <general_references/>
  <targets>
    <target>
      <target_id/>
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    <target>
      <target_id>BE0004701</target_id>
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      <target_id>BE0003427</target_id>
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  </targets>
</compound>
