An official website of the United States government

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
sodium (3R,5R)-7-(5-((3-(dimethylcarbamoyl)phenyl)carbamoyl)-3,4-bis(4-fluorophenyl)-1-isopropyl-1H-pyrrol-2-yl)-3,5-dihydroxyheptanoate_small.png
sodium (3R,5R)-7-(5-((3-(dimethylcarbamoyl)phenyl)carbamoyl)-3,4-bis(4-fluorophenyl)-1-isopropyl-1H-pyrrol-2-yl)-3,5-dihydroxyheptanoate_3D_Structure.png
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

1 Structures

1.1 2D Structure

Chemical Structure Depiction
sodium (3R,5R)-7-(5-((3-(dimethylcarbamoyl)phenyl)carbamoyl)-3,4-bis(4-fluorophenyl)-1-isopropyl-1H-pyrrol-2-yl)-3,5-dihydroxyheptanoate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(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)

2.1.2 InChI

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)

2.1.3 InChIKey

OXLOQDAJLIMHFR-FQLXRVMXSA-M
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

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)

2.2 Molecular Formula

C36H38F2N3O6-
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 Pharos Ligand ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

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)

5 Patents

5.1 Depositor-Supplied Patent Identifiers

5.2 WIPO PATENTSCOPE

6 Classification

6.1 PFAS and Fluorinated Organic Compounds in PubChem

7 Information Sources

  1. Pharos
    LICENSE
    Data 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
    sodium (3R,5R)-7-(5-((3-(dimethylcarbamoyl)phenyl)carbamoyl)-3,4-bis(4-fluorophenyl)-1-isopropyl-1H-pyrrol-2-yl)-3,5-dihydroxyheptanoate
    https://pharos.nih.gov/ligands/BYV36C7LAHBZ
  2. PubChem
  3. PATENTSCOPE (WIPO)
CONTENTS