2-fluoro-3-[4-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]phenyl]propanoic acid

C34H32FN3O2S — CID 23157267

IUPAC2-fluoro-3-[4-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]phenyl]propanoic acid
SMILESO=C(O)C(F)Cc1ccc(NCc2ccc(CN(CCc3ccccc3)c3nc(-c4ccccc4)cs3)cc2)cc1
InChIInChI=1S/C34H32FN3O2S/c35-31(33(39)40)21-26-15-17-30(18-16-26)36-22-27-11-13-28(14-12-27)23-38(20-19-25-7-3-1-4-8-25)34-37-32(24-41-34)29-9-5-2-6-10-29/h1-18,24,31,36H,19-23H2,(H,39,40)
InChIKeyXYLAPQAKPSCJGU-UHFFFAOYSA-N
MW565.71 g/mol
LogP7.64
Rot. Bonds13

About 2-fluoro-3-[4-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]phenyl]propanoic acid

2-fluoro-3-[4-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]phenyl]propanoic acid (PubChem CID 23157267) has the molecular formula C34H32FN3O2S and a molecular weight of 565.71 g/mol. Its IUPAC name is 2-fluoro-3-[4-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-fluoro-3-[4-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]phenyl]propanoic acid
PubChem CID23157267
Molecular FormulaC34H32FN3O2S
Molecular Weight565.71 g/mol
Exact Mass565.22
IUPAC Name2-fluoro-3-[4-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]phenyl]propanoic acid
SMILESO=C(O)C(F)Cc1ccc(NCc2ccc(CN(CCc3ccccc3)c3nc(-c4ccccc4)cs3)cc2)cc1
InChIInChI=1S/C34H32FN3O2S/c35-31(33(39)40)21-26-15-17-30(18-16-26)36-22-27-11-13-28(14-12-27)23-38(20-19-25-7-3-1-4-8-25)34-37-32(24-41-34)29-9-5-2-6-10-29/h1-18,24,31,36H,19-23H2,(H,39,40)
InChIKeyXYLAPQAKPSCJGU-UHFFFAOYSA-N
XLogP7.64
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[4-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]phenyl]propanoic acid?
The IUPAC name of 2-fluoro-3-[4-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]phenyl]propanoic acid (CID 23157267) is 2-fluoro-3-[4-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]phenyl]propanoic acid.
What is the SMILES notation for 2-fluoro-3-[4-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]phenyl]propanoic acid?
The canonical SMILES for 2-fluoro-3-[4-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]phenyl]propanoic acid is O=C(O)C(F)Cc1ccc(NCc2ccc(CN(CCc3ccccc3)c3nc(-c4ccccc4)cs3)cc2)cc1.
What is the InChIKey of 2-fluoro-3-[4-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]phenyl]propanoic acid?
The InChIKey is XYLAPQAKPSCJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN3O2S/c35-31(33(39)40)21-26-15-17-30(18-16-26)36-22-27-11-13-28(14-12-27)23-38(20-19-25-7-3-1-4-8-25)34-37-32(24-41-34)29-9-5-2-6-10-29/h1-18,24,31,36H,19-23H2,(H,39,40).
What are the key properties of 2-fluoro-3-[4-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]phenyl]propanoic acid?
2-fluoro-3-[4-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]phenyl]propanoic acid has a molecular weight of 565.71 g/mol, XLogP of 7.64, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[4-[[4-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methylamino]phenyl]propanoic acid is sourced from PubChem (CID 23157267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).