US11059858, Example 44
PubChem CID
137364998
Structure
Molecular Formula
Synonyms
- CHEMBL4588306
- SCHEMBL20591741
- IYUFGGLKKZWJDC-QKDODKLFSA-N
- BDBM514090
- US11059858, Example 44
Molecular Weight
777.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2019-03-16
- Modify:2024-12-07
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
2,5-dichloro-N-[(2S)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]benzamide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C34H32Cl2F6N4O6/c1-17(2)26(28(47)34(41,42)32(51)43-16-33(38,39)40)45-31(50)27(19-7-10-22(52-3)11-8-19)46-30(49)25(14-18-5-4-6-21(37)13-18)44-29(48)23-15-20(35)9-12-24(23)36/h4-13,15,17,25-27H,14,16H2,1-3H3,(H,43,51)(H,44,48)(H,45,50)(H,46,49)/t25-,26-,27-/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
IYUFGGLKKZWJDC-QKDODKLFSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CC(C)[C@@H](C(=O)C(C(=O)NCC(F)(F)F)(F)F)NC(=O)[C@H](C1=CC=C(C=C1)OC)NC(=O)[C@H](CC2=CC(=CC=C2)F)NC(=O)C3=C(C=CC(=C3)Cl)Cl
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C34H32Cl2F6N4O6
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
777.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
7.3
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
12
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
15
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
776.1603091 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
776.1603091 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
143Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
52
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1260
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
3
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 2019.01.04)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=IYUFGGLKKZWJDC-QKDODKLFSA-N
- ChEMBLLICENSEAccess 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.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- PharosLICENSEData accessed from Pharos and TCRD is publicly available from the primary sources listed above. Please respect their individual licenses regarding proper use and redistribution.https://pharos.nih.gov/about2,5-Dichloro-N-[(2S)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]benzamidehttps://pharos.nih.gov/ligands/S2MH76AFLKUF
- PubChemPFAS and Fluorinated Compounds in PubChemhttps://gitlab.com/uniluxembourg/lcsb/eci/pubchem-docs/-/raw/main/pfas-tree/PFAS_Tree.pdf?inline=false
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 402976615https://pubchem.ncbi.nlm.nih.gov/substance/402976615
CONTENTS