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Zep-3

PubChem CID
9896260
Structure
Zep-3_small.png
Molecular Formula
Synonyms
  • ZEP-3
  • 0L93DJI2CP
  • 1026276-22-1
  • UNII-0L93DJI2CP
  • L-Lysine, 5-oxo-L-prolyl-L-asparaginyl-L-tryptophyl-N6-(1-oxooctyl)-
Molecular Weight
683.8 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2006-10-25
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Zep-3.png

1.2 3D Status

Conformer generation is disallowed since too flexible

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-Pyr-Asn-Trp-Lys(octanoyl)(octanoyl)-OH
Sequence
XNWX
HELM
PEPTIDE1{[Glp].N.W.[*N[C@@H](CCCCNC(=O)CCCCCCC)C(=O)O |$_R1;;;;;;;;;;;;;;;;;;;$|]}$$$$

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(2S)-2-[[(2S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-(octanoylamino)hexanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

3.1.2 InChI

InChI=1S/C34H49N7O8/c1-2-3-4-5-6-14-29(43)36-17-10-9-13-25(34(48)49)39-32(46)26(18-21-20-37-23-12-8-7-11-22(21)23)40-33(47)27(19-28(35)42)41-31(45)24-15-16-30(44)38-24/h7-8,11-12,20,24-27,37H,2-6,9-10,13-19H2,1H3,(H2,35,42)(H,36,43)(H,38,44)(H,39,46)(H,40,47)(H,41,45)(H,48,49)/t24-,25-,26-,27-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.3 InChIKey

RFDMQNKNNCOSFL-FWEHEUNISA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.4 SMILES

CCCCCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]3CCC(=O)N3
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C34H49N7O8
Computed by PubChem 2.1 (PubChem release 2021.05.07)

3.3 Other Identifiers

3.3.1 CAS

1026276-22-1

3.3.2 UNII

3.3.3 Wikidata

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
683.8 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
22
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
683.36426155 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
683.36426155 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
242 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
49
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1170
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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 2011.04.04)

6 Chemical Vendors

7 Drug and Medication Information

7.1 Clinical Trials

7.1.1 ClinicalTrials.gov

8 Classification

8.1 ChemIDplus

8.2 MolGenie Organic Chemistry Ontology

9 Information Sources

  1. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
  3. ClinicalTrials.gov
    LICENSE
    The ClinicalTrials.gov data carry an international copyright outside the United States and its Territories or Possessions. Some ClinicalTrials.gov data may be subject to the copyright of third parties; you should consult these entities for any additional terms of use.
    https://clinicaltrials.gov/ct2/about-site/terms-conditions#Use
  4. Wikidata
  5. PubChem
  6. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS