sodium (3R,5R)-7-(5-((3-(dimethylcarbamoyl)phenyl)carbamoyl)-3,4-bis(4-fluorophenyl)-1-isopropyl-1H-pyrrol-2-yl)-3,5-dihydroxyheptanoate
PubChem CID
60021524
Structure
Molecular Formula
Synonyms
- CHEMBL399773
- BDBM50215688
- sodium (3R,5R)-7-(5-((3-(dimethylcarbamoyl)phenyl)carbamoyl)-3,4-bis(4-fluorophenyl)-1-isopropyl-1H-pyrrol-2-yl)-3,5-dihydroxyheptanoate
Molecular Weight
646.7 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Dates
- Create:2012-08-20
- Modify:2024-12-28
Chemical Structure Depiction
(3R,5R)-7-[5-[[3-(dimethylcarbamoyl)phenyl]carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C36H39F2N3O6/c1-21(2)41-30(17-16-28(42)19-29(43)20-31(44)45)32(22-8-12-25(37)13-9-22)33(23-10-14-26(38)15-11-23)34(41)35(46)39-27-7-5-6-24(18-27)36(47)40(3)4/h5-15,18,21,28-29,42-43H,16-17,19-20H2,1-4H3,(H,39,46)(H,44,45)/p-1/t28-,29-/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
OXLOQDAJLIMHFR-FQLXRVMXSA-M
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CC(C)N1C(=C(C(=C1C(=O)NC2=CC=CC(=C2)C(=O)N(C)C)C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)CC[C@H](C[C@H](CC(=O)[O-])O)O
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)
C36H38F2N3O6-
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
646.7 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
5.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
3
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
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
646.27286726 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
646.27286726 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
135Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
47
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
-1
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1030
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
2
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)
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 Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms 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=OXLOQDAJLIMHFR-FQLXRVMXSA-M
- 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/aboutsodium (3R,5R)-7-(5-((3-(dimethylcarbamoyl)phenyl)carbamoyl)-3,4-bis(4-fluorophenyl)-1-isopropyl-1H-pyrrol-2-yl)-3,5-dihydroxyheptanoatehttps://pharos.nih.gov/ligands/BYV36C7LAHBZ
- PubChemPFAS and Fluorinated Compounds in PubChemhttps://gitlab.com/uniluxembourg/lcsb/eci/pubchem-docs/-/raw/main/pfas-tree/PFAS_Tree.pdf?inline=false
- PATENTSCOPE (WIPO)SID 403260431https://pubchem.ncbi.nlm.nih.gov/substance/403260431
CONTENTS