3-butan-2-yloxy-2-[[3-(dimethylcarbamoyl)-2,6-difluoro-4-[[3-fluoro-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-thiophen-2-ylpropanoic acid

C36H30F6N2O9S — CID 87771977

IUPAC3-butan-2-yloxy-2-[[3-(dimethylcarbamoyl)-2,6-difluoro-4-[[3-fluoro-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-thiophen-2-ylpropanoic acid
SMILESCCC(C)OC(=O)C(COC(=O)Oc1c(F)cc(NC(=O)c2cccc(F)c2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1F)(C(=O)O)c1cccs1
InChIInChI=1S/C36H30F6N2O9S/c1-5-18(2)52-33(49)35(32(47)48,25-10-7-15-54-25)17-51-34(50)53-29-23(38)16-24(27(28(29)39)31(46)44(3)4)43-30(45)21-8-6-9-22(37)26(21)19-11-13-20(14-12-19)36(40,41)42/h6-16,18H,5,17H2,1-4H3,(H,43,45)(H,47,48)
InChIKeyCLONRXPBADWYOP-UHFFFAOYSA-N
MW780.70 g/mol
LogP7.68
Rot. Bonds12

About 3-butan-2-yloxy-2-[[3-(dimethylcarbamoyl)-2,6-difluoro-4-[[3-fluoro-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-thiophen-2-ylpropanoic acid

3-butan-2-yloxy-2-[[3-(dimethylcarbamoyl)-2,6-difluoro-4-[[3-fluoro-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-thiophen-2-ylpropanoic acid (PubChem CID 87771977) has the molecular formula C36H30F6N2O9S and a molecular weight of 780.70 g/mol. Its IUPAC name is 3-butan-2-yloxy-2-[[3-(dimethylcarbamoyl)-2,6-difluoro-4-[[3-fluoro-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-butan-2-yloxy-2-[[3-(dimethylcarbamoyl)-2,6-difluoro-4-[[3-fluoro-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-thiophen-2-ylpropanoic acid
PubChem CID87771977
Molecular FormulaC36H30F6N2O9S
Molecular Weight780.70 g/mol
Exact Mass780.16
IUPAC Name3-butan-2-yloxy-2-[[3-(dimethylcarbamoyl)-2,6-difluoro-4-[[3-fluoro-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-thiophen-2-ylpropanoic acid
SMILESCCC(C)OC(=O)C(COC(=O)Oc1c(F)cc(NC(=O)c2cccc(F)c2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1F)(C(=O)O)c1cccs1
InChIInChI=1S/C36H30F6N2O9S/c1-5-18(2)52-33(49)35(32(47)48,25-10-7-15-54-25)17-51-34(50)53-29-23(38)16-24(27(28(29)39)31(46)44(3)4)43-30(45)21-8-6-9-22(37)26(21)19-11-13-20(14-12-19)36(40,41)42/h6-16,18H,5,17H2,1-4H3,(H,43,45)(H,47,48)
InChIKeyCLONRXPBADWYOP-UHFFFAOYSA-N
XLogP7.68
TPSA148.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.70
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-2-[[3-(dimethylcarbamoyl)-2,6-difluoro-4-[[3-fluoro-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-butan-2-yloxy-2-[[3-(dimethylcarbamoyl)-2,6-difluoro-4-[[3-fluoro-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-thiophen-2-ylpropanoic acid (CID 87771977) is 3-butan-2-yloxy-2-[[3-(dimethylcarbamoyl)-2,6-difluoro-4-[[3-fluoro-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-butan-2-yloxy-2-[[3-(dimethylcarbamoyl)-2,6-difluoro-4-[[3-fluoro-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-butan-2-yloxy-2-[[3-(dimethylcarbamoyl)-2,6-difluoro-4-[[3-fluoro-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-thiophen-2-ylpropanoic acid is CCC(C)OC(=O)C(COC(=O)Oc1c(F)cc(NC(=O)c2cccc(F)c2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1F)(C(=O)O)c1cccs1.
What is the InChIKey of 3-butan-2-yloxy-2-[[3-(dimethylcarbamoyl)-2,6-difluoro-4-[[3-fluoro-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-thiophen-2-ylpropanoic acid?
The InChIKey is CLONRXPBADWYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F6N2O9S/c1-5-18(2)52-33(49)35(32(47)48,25-10-7-15-54-25)17-51-34(50)53-29-23(38)16-24(27(28(29)39)31(46)44(3)4)43-30(45)21-8-6-9-22(37)26(21)19-11-13-20(14-12-19)36(40,41)42/h6-16,18H,5,17H2,1-4H3,(H,43,45)(H,47,48).
What are the key properties of 3-butan-2-yloxy-2-[[3-(dimethylcarbamoyl)-2,6-difluoro-4-[[3-fluoro-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-thiophen-2-ylpropanoic acid?
3-butan-2-yloxy-2-[[3-(dimethylcarbamoyl)-2,6-difluoro-4-[[3-fluoro-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-thiophen-2-ylpropanoic acid has a molecular weight of 780.70 g/mol, XLogP of 7.68, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-2-[[3-(dimethylcarbamoyl)-2,6-difluoro-4-[[3-fluoro-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 87771977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).