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

C37H33F5N2O10S — CID 87772447

IUPAC3-butan-2-yloxy-2-[[2,6-difluoro-3-(3-hydroxypropylcarbamoyl)-4-[[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)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(C(=O)NCCCO)c1F)(C(=O)O)c1cccs1
InChIInChI=1S/C37H33F5N2O10S/c1-3-20(2)53-34(50)36(33(48)49,27-10-6-17-55-27)19-52-35(51)54-30-25(38)18-26(28(29(30)39)32(47)43-15-7-16-45)44-31(46)24-9-5-4-8-23(24)21-11-13-22(14-12-21)37(40,41)42/h4-6,8-14,17-18,20,45H,3,7,15-16,19H2,1-2H3,(H,43,47)(H,44,46)(H,48,49)
InChIKeyFBDZTQLSNRLYST-UHFFFAOYSA-N
MW792.73 g/mol
LogP6.96
Rot. Bonds15

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

3-butan-2-yloxy-2-[[2,6-difluoro-3-(3-hydroxypropylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-thiophen-2-ylpropanoic acid (PubChem CID 87772447) has the molecular formula C37H33F5N2O10S and a molecular weight of 792.73 g/mol. Its IUPAC name is 3-butan-2-yloxy-2-[[2,6-difluoro-3-(3-hydroxypropylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-butan-2-yloxy-2-[[2,6-difluoro-3-(3-hydroxypropylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-thiophen-2-ylpropanoic acid
PubChem CID87772447
Molecular FormulaC37H33F5N2O10S
Molecular Weight792.73 g/mol
Exact Mass792.18
IUPAC Name3-butan-2-yloxy-2-[[2,6-difluoro-3-(3-hydroxypropylcarbamoyl)-4-[[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)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(C(=O)NCCCO)c1F)(C(=O)O)c1cccs1
InChIInChI=1S/C37H33F5N2O10S/c1-3-20(2)53-34(50)36(33(48)49,27-10-6-17-55-27)19-52-35(51)54-30-25(38)18-26(28(29(30)39)32(47)43-15-7-16-45)44-31(46)24-9-5-4-8-23(24)21-11-13-22(14-12-21)37(40,41)42/h4-6,8-14,17-18,20,45H,3,7,15-16,19H2,1-2H3,(H,43,47)(H,44,46)(H,48,49)
InChIKeyFBDZTQLSNRLYST-UHFFFAOYSA-N
XLogP6.96
TPSA177.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.73
LogP ≤ 56.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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
2-[[2,6-difluoro-3-[2-hydroxyethyl(methyl)carbamoyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-2-thiophen-2-ylpropanedioic acid
CID 23130283
diethyl 2-[[3-(dimethylcarbamoyl)-2,6-difluoro-4-[[2-methyl-6-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-2-thiophen-2-ylpropanedioate
CID 58706411
3-butan-2-yloxy-2-[[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-phenylpropanoic acid
CID 69297624
2-[[4-(dimethylcarbamoyl)-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2-pyridinyl]oxycarbonyloxymethyl]-2-phenylpropanedioic acid
CID 23130243
2-[[2-[3-acetamido-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid
CID 150510670
propyl 2-phenyl-2-[3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]propylamino]acetate
CID 58741390
N-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 35513604
2-[[2-[3-acetyloxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid
CID 23130236
N-[4-(2-aminoethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 149266248
2-[2-methoxy-3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
CID 90737113
2-[[2-[3-(methoxymethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid
CID 152595957

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-2-[[2,6-difluoro-3-(3-hydroxypropylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-butan-2-yloxy-2-[[2,6-difluoro-3-(3-hydroxypropylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-thiophen-2-ylpropanoic acid (CID 87772447) is 3-butan-2-yloxy-2-[[2,6-difluoro-3-(3-hydroxypropylcarbamoyl)-4-[[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-[[2,6-difluoro-3-(3-hydroxypropylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-butan-2-yloxy-2-[[2,6-difluoro-3-(3-hydroxypropylcarbamoyl)-4-[[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)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(C(=O)NCCCO)c1F)(C(=O)O)c1cccs1.
What is the InChIKey of 3-butan-2-yloxy-2-[[2,6-difluoro-3-(3-hydroxypropylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-thiophen-2-ylpropanoic acid?
The InChIKey is FBDZTQLSNRLYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F5N2O10S/c1-3-20(2)53-34(50)36(33(48)49,27-10-6-17-55-27)19-52-35(51)54-30-25(38)18-26(28(29(30)39)32(47)43-15-7-16-45)44-31(46)24-9-5-4-8-23(24)21-11-13-22(14-12-21)37(40,41)42/h4-6,8-14,17-18,20,45H,3,7,15-16,19H2,1-2H3,(H,43,47)(H,44,46)(H,48,49).
What are the key properties of 3-butan-2-yloxy-2-[[2,6-difluoro-3-(3-hydroxypropylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-thiophen-2-ylpropanoic acid?
3-butan-2-yloxy-2-[[2,6-difluoro-3-(3-hydroxypropylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-thiophen-2-ylpropanoic acid has a molecular weight of 792.73 g/mol, XLogP of 6.96, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-2-[[2,6-difluoro-3-(3-hydroxypropylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]carbonyloxymethyl]-3-oxo-2-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 87772447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).