3-[3-[[3-[[5-(2,5-difluorophenyl)-2-methylpentan-2-yl]amino]-2-oxopropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid

C26H31F5N2O5S — CID 162561933

IUPAC3-[3-[[3-[[5-(2,5-difluorophenyl)-2-methylpentan-2-yl]amino]-2-oxopropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid
SMILESCN(CC(=O)CNC(C)(C)CCCc1cc(F)ccc1F)S(=O)(=O)c1cc(CCC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C26H31F5N2O5S/c1-25(2,10-4-5-18-13-20(27)7-8-23(18)28)32-15-21(34)16-33(3)39(37,38)22-12-17(6-9-24(35)36)11-19(14-22)26(29,30)31/h7-8,11-14,32H,4-6,9-10,15-16H2,1-3H3,(H,35,36)
InChIKeyANAULGBSFPENLU-UHFFFAOYSA-N
MW578.60 g/mol
LogP4.58
Rot. Bonds14

About 3-[3-[[3-[[5-(2,5-difluorophenyl)-2-methylpentan-2-yl]amino]-2-oxopropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid

3-[3-[[3-[[5-(2,5-difluorophenyl)-2-methylpentan-2-yl]amino]-2-oxopropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 162561933) has the molecular formula C26H31F5N2O5S and a molecular weight of 578.60 g/mol. Its IUPAC name is 3-[3-[[3-[[5-(2,5-difluorophenyl)-2-methylpentan-2-yl]amino]-2-oxopropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[3-[[5-(2,5-difluorophenyl)-2-methylpentan-2-yl]amino]-2-oxopropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid
PubChem CID162561933
Molecular FormulaC26H31F5N2O5S
Molecular Weight578.60 g/mol
Exact Mass578.19
IUPAC Name3-[3-[[3-[[5-(2,5-difluorophenyl)-2-methylpentan-2-yl]amino]-2-oxopropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid
SMILESCN(CC(=O)CNC(C)(C)CCCc1cc(F)ccc1F)S(=O)(=O)c1cc(CCC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C26H31F5N2O5S/c1-25(2,10-4-5-18-13-20(27)7-8-23(18)28)32-15-21(34)16-33(3)39(37,38)22-12-17(6-9-24(35)36)11-19(14-22)26(29,30)31/h7-8,11-14,32H,4-6,9-10,15-16H2,1-3H3,(H,35,36)
InChIKeyANAULGBSFPENLU-UHFFFAOYSA-N
XLogP4.58
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.60
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[[3-[[5-(5-fluorothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid
CID 67059435
4-[3-fluoro-5-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid
CID 59162107
4-[3-fluoro-5-[[3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]butanoic acid
CID 67059524
4-[3-[[(2R)-3-[[5-(2,3-dihydrothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid
CID 70940309
2-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)anilino]acetic acid
CID 59162388
3-[3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 59162152
3-[5-fluoro-2-[4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-2-methylphenyl]phenyl]propanoic acid
CID 59162275
3-[5-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylthiophen-2-yl]propanoic acid
CID 67059127
4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid
CID 59162746
N-[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-N-methyl-3-(6-propyl-3-pyridinyl)-5-(trifluoromethyl)benzenesulfonamide
CID 70940321
(2R)-2-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 67059449
3-[3,5-difluoro-2-[4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-2-methylphenyl]phenyl]propanoic acid
CID 59162565

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-[[5-(2,5-difluorophenyl)-2-methylpentan-2-yl]amino]-2-oxopropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-[[3-[[5-(2,5-difluorophenyl)-2-methylpentan-2-yl]amino]-2-oxopropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid (CID 162561933) is 3-[3-[[3-[[5-(2,5-difluorophenyl)-2-methylpentan-2-yl]amino]-2-oxopropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[3-[[5-(2,5-difluorophenyl)-2-methylpentan-2-yl]amino]-2-oxopropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[3-[[5-(2,5-difluorophenyl)-2-methylpentan-2-yl]amino]-2-oxopropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid is CN(CC(=O)CNC(C)(C)CCCc1cc(F)ccc1F)S(=O)(=O)c1cc(CCC(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-[[3-[[5-(2,5-difluorophenyl)-2-methylpentan-2-yl]amino]-2-oxopropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is ANAULGBSFPENLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F5N2O5S/c1-25(2,10-4-5-18-13-20(27)7-8-23(18)28)32-15-21(34)16-33(3)39(37,38)22-12-17(6-9-24(35)36)11-19(14-22)26(29,30)31/h7-8,11-14,32H,4-6,9-10,15-16H2,1-3H3,(H,35,36).
What are the key properties of 3-[3-[[3-[[5-(2,5-difluorophenyl)-2-methylpentan-2-yl]amino]-2-oxopropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid?
3-[3-[[3-[[5-(2,5-difluorophenyl)-2-methylpentan-2-yl]amino]-2-oxopropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 578.60 g/mol, XLogP of 4.58, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-[[5-(2,5-difluorophenyl)-2-methylpentan-2-yl]amino]-2-oxopropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 162561933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).