An official website of the United States government

2H-1,3-Diazepin-2-one, hexahydro-5,6-dihydroxy-1,3-bis(2-naphthalenylmethyl)-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)-

PubChem CID
446153
Structure
2H-1,3-Diazepin-2-one, hexahydro-5,6-dihydroxy-1,3-bis(2-naphthalenylmethyl)-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)-_small.png
2H-1,3-Diazepin-2-one, hexahydro-5,6-dihydroxy-1,3-bis(2-naphthalenylmethyl)-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)-_3D_Structure.png
Molecular Formula
Synonyms
  • XK263
  • 153244-86-1
  • 2H-1,3-Diazepin-2-one, hexahydro-5,6-dihydroxy-1,3-bis(2-naphthalenylmethyl)-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)-
  • CHEMBL33647
  • (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(naphthalen-2-ylmethyl)-1,3-diazepan-2-one
Molecular Weight
606.7 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-06-24
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2H-1,3-Diazepin-2-one, hexahydro-5,6-dihydroxy-1,3-bis(2-naphthalenylmethyl)-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)-.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(naphthalen-2-ylmethyl)-1,3-diazepan-2-one
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C41H38N2O3/c44-39-37(25-29-11-3-1-4-12-29)42(27-31-19-21-33-15-7-9-17-35(33)23-31)41(46)43(38(40(39)45)26-30-13-5-2-6-14-30)28-32-20-22-34-16-8-10-18-36(34)24-32/h1-24,37-40,44-45H,25-28H2/t37-,38-,39+,40+/m1/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

VUYPJDFAKYXJEV-WESAGZJESA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC4=CC=CC=C4C=C3)CC5=CC6=CC=CC=C6C=C5)CC7=CC=CC=C7)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C41H38N2O3
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

153244-86-1

2.3.2 ChEMBL ID

2.3.3 DSSTox Substance ID

2.3.4 Nikkaji Number

2.3.5 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • XK 263
  • XK-263

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
606.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
7.8
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
606.28824308 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
606.28824308 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
64 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
46
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
887
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
4
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Literature

6.1 Consolidated References

6.2 NLM Curated PubMed Citations

6.3 Chemical Co-Occurrences in Literature

6.4 Chemical-Gene Co-Occurrences in Literature

6.5 Chemical-Disease Co-Occurrences in Literature

7 Interactions and Pathways

7.1 Protein Bound 3D Structures

7.1.1 Ligands from Protein Bound 3D Structures

PDBe Ligand Code
PDBe Structure Code
PDBe Conformer

7.2 Chemical-Target Interactions

8 Biological Test Results

8.1 BioAssay Results

9 Classification

9.1 MeSH Tree

9.2 ChemIDplus

9.3 ChEMBL Target Tree

9.4 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. BindingDB
    LICENSE
    All data curated by BindingDB staff are provided under the Creative Commons Attribution 3.0 License (https://creativecommons.org/licenses/by/3.0/us/).
    https://www.bindingdb.org/rwd/bind/info.jsp
    (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(naphthalen-2-ylmethyl)-1,3-diazepan-2-one
    https://www.bindingdb.org/rwd/bind/chemsearch/marvin/MolStructure.jsp?monomerid=153
  2. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  3. ChemIDplus
    2H-1,3-Diazepin-2-one, hexahydro-5,6-dihydroxy-1,3-bis(2-naphthalenylmethyl)-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)-
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0153244861
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  4. EPA DSSTox
    2H-1,3-Diazepin-2-one, hexahydro-5,6-dihydroxy-1,3-bis(2-naphthalenylmethyl)-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)-
    https://comptox.epa.gov/dashboard/DTXSID60165301
  5. Japan Chemical Substance Dictionary (Nikkaji)
  6. Protein Data Bank in Europe (PDBe)
  7. RCSB Protein Data Bank (RCSB PDB)
    LICENSE
    Data files contained in the PDB archive (ftp://ftp.wwpdb.org) are free of all copyright restrictions and made fully and freely available for both non-commercial and commercial use. Users of the data should attribute the original authors of that structural data.
    https://www.rcsb.org/pages/policies
  8. Wikidata
    [4R-(4alpha,5alpha,6beta,7beta)]-hexahydro-5,6-dihydroxy-1,3-bis[2-naphthyl-methyl]-4,7-bis(phenylmethyl)-2H-1,3-diazepin-2-one
    https://www.wikidata.org/wiki/Q27467569
  9. PubChem
  10. Medical Subject Headings (MeSH)
    LICENSE
    Works produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.
    https://www.nlm.nih.gov/copyright.html
  11. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS