Zep-3
PubChem CID
9896260
Structure
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
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
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 |$_R1;;;;;;;;;;;;;;;;;;;$|]}$$$$
(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)
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)
RFDMQNKNNCOSFL-FWEHEUNISA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
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)
C34H49N7O8
Computed by PubChem 2.1 (PubChem release 2021.05.07)
1026276-22-1
- ZEP-3
- 0L93DJI2CP
- 1026276-22-1
- UNII-0L93DJI2CP
- L-Lysine, 5-oxo-L-prolyl-L-asparaginyl-L-tryptophyl-N6-(1-oxooctyl)-
- (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
- N6-octanoyl-N2-((S)-5-oxopyrrolidine-2-carbonyl)-L-asparaginyl-L-tryptophyl-L-lysine
- (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
- AKOS040754565
- PD161498
- Q27896216
Property Name
Property Value
Reference
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)
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
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- ClinicalTrials.govLICENSEThe 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
- Wikidata
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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