US11001555, Example 20
PubChem CID
134284214
Structure
Molecular Formula
Synonyms
- US11001555, Example 20
- CHEMBL4547683
- SCHEMBL19899733
- DDQZCPRRYFELSN-ROHNOIKCSA-N
- BDBM496996
Molecular Weight
833.2 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2018-06-23
- Modify:2024-12-07
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
(2S,4R)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoyl]-N-[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C33H36ClF7N4O9S/c1-17(2)25(26(47)33(40,41)29(50)42-16-31(35,36)37)44-27(48)24-12-22(55(52,53)15-18-7-9-21(54-3)10-8-18)13-45(24)28(49)23(14-46)43-30(51)32(38,39)19-5-4-6-20(34)11-19/h4-11,17,22-25,46H,12-16H2,1-3H3,(H,42,50)(H,43,51)(H,44,48)/t22-,23+,24+,25+/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
DDQZCPRRYFELSN-ROHNOIKCSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CC(C)[C@@H](C(=O)C(C(=O)NCC(F)(F)F)(F)F)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](CO)NC(=O)C(C2=CC(=CC=C2)Cl)(F)F)S(=O)(=O)CC3=CC=C(C=C3)OC
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)
C33H36ClF7N4O9S
Computed by PubChem 2.1 (PubChem release 2021.05.07)
- US11001555, Example 20
- CHEMBL4547683
- SCHEMBL19899733
- DDQZCPRRYFELSN-ROHNOIKCSA-N
- BDBM496996
- (2S,4R)-1-[(2S)-2-[[2-(3-Chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoyl]-N-[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
833.2 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
16
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
16
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
832.1779747 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
832.1779747 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
197Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
55
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1510
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 2016.09.28)
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=DDQZCPRRYFELSN-ROHNOIKCSA-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/about(2S,4R)-1-[(2S)-2-[[2-(3-Chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoyl]-N-[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamidehttps://pharos.nih.gov/ligands/FY5UQSDWRJ7A
- 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 397329794https://pubchem.ncbi.nlm.nih.gov/substance/397329794
CONTENTS