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N-{(3r,6s,9s,12r)-6-Ethyl-12-Methyl-9-[3-(N'-Methylcarbamimidamido)propyl]-2,5,8,11-Tetraoxo-3-Phenyl-1,4,7,10-Tetraazacyclotetradecan-12-Yl}-2-Methylpropanamide

PubChem CID
129010138
Structure
N-{(3r,6s,9s,12r)-6-Ethyl-12-Methyl-9-[3-(N'-Methylcarbamimidamido)propyl]-2,5,8,11-Tetraoxo-3-Phenyl-1,4,7,10-Tetraazacyclotetradecan-12-Yl}-2-Methylpropanamide_small.png
N-{(3r,6s,9s,12r)-6-Ethyl-12-Methyl-9-[3-(N'-Methylcarbamimidamido)propyl]-2,5,8,11-Tetraoxo-3-Phenyl-1,4,7,10-Tetraazacyclotetradecan-12-Yl}-2-Methylpropanamide_3D_Structure.png
Molecular Formula
Synonyms
  • MM-589
  • 2097887-20-0
  • N-{(3r,6s,9s,12r)-6-Ethyl-12-Methyl-9-[3-(N'-Methylcarbamimidamido)propyl]-2,5,8,11-Tetraoxo-3-Phenyl-1,4,7,10-Tetraazacyclotetradecan-12-Yl}-2-Methylpropanamide
  • CHEMBL4116919
  • N-[(3R,6S,9S,12R)-6-ethyl-12-methyl-9-[3-[(N'-methylcarbamimidoyl)amino]propyl]-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide
Molecular Weight
572.7 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2017-06-29
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
N-{(3r,6s,9s,12r)-6-Ethyl-12-Methyl-9-[3-(N'-Methylcarbamimidamido)propyl]-2,5,8,11-Tetraoxo-3-Phenyl-1,4,7,10-Tetraazacyclotetradecan-12-Yl}-2-Methylpropanamide.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
isobutyryl-D-aMeDab(1)-Arg(Me)(Me)-Abu-D-Phg-(1)
HELM
PEPTIDE1{[*C(=O)[C@@](C)(CCN*)NC(=O)C(C)C |$_R2;;;;;;;;_R3;;;;;;$|].[*C(=O)[C@H](CCCNC(=N)NC)N* |$_R2;;;;;;;;;;;;;_R1$|].[Abu].[*C(=O)[C@@H](c1ccccc1)N* |$_R2;;;;;;;;;;;_R1$|]}$PEPTIDE1,PEPTIDE1,1:R3-4:R2$$$

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

N-[(3R,6S,9S,12R)-6-ethyl-12-methyl-9-[3-[(N'-methylcarbamimidoyl)amino]propyl]-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methylpropanamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

3.1.2 InChI

InChI=1S/C28H44N8O5/c1-6-19-23(38)35-21(18-11-8-7-9-12-18)25(40)31-16-14-28(4,36-22(37)17(2)3)26(41)34-20(24(39)33-19)13-10-15-32-27(29)30-5/h7-9,11-12,17,19-21H,6,10,13-16H2,1-5H3,(H,31,40)(H,33,39)(H,34,41)(H,35,38)(H,36,37)(H3,29,30,32)/t19-,20-,21+,28+/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.3 InChIKey

ZAIPJVQTYUSDTG-LDFBIXNTSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.4 SMILES

CC[C@H]1C(=O)N[C@@H](C(=O)NCC[C@@](C(=O)N[C@H](C(=O)N1)CCCNC(=NC)N)(C)NC(=O)C(C)C)C2=CC=CC=C2
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C28H44N8O5
Computed by PubChem 2.1 (PubChem release 2021.05.07)

3.3 Other Identifiers

3.3.1 ChEMBL ID

3.4 Synonyms

3.4.1 MeSH Entry Terms

  • MM-589
  • N-(6-ethyl-12-methyl-9-(3-(3-methylguanidino)propyl)-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetraazacyclotetradecan-12-yl)isobutyramide

3.4.2 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
572.7 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
0.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
572.34346653 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
572.34346653 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
196 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
41
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
965
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 2021.05.07)

6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 NLM Curated PubMed Citations

7.3 Chemical Co-Occurrences in Literature

7.4 Chemical-Gene Co-Occurrences in Literature

7.5 Chemical-Disease Co-Occurrences in Literature

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

9 Interactions and Pathways

9.1 Protein Bound 3D Structures

9.1.1 Ligands from Protein Bound 3D Structures

PDBe Ligand Code
PDBe Structure Code
PDBe Conformer

9.2 Chemical-Target Interactions

10 Biological Test Results

10.1 BioAssay Results

11 Classification

11.1 MeSH Tree

11.2 ChEMBL Target Tree

11.3 MolGenie Organic Chemistry Ontology

12 Information Sources

  1. 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
  2. Comparative Toxicogenomics Database (CTD)
    LICENSE
    It is to be used only for research and educational purposes. Any reproduction or use for commercial purpose is prohibited without the prior express written permission of NC State University.
    http://ctdbase.org/about/legal.jsp
  3. Protein Data Bank in Europe (PDBe)
  4. 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
  5. PubChem
  6. 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
  7. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  8. PATENTSCOPE (WIPO)
CONTENTS