3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-methylphenyl)phenyl]carbamoylamino]propanoic acid

C36H34FN5O6 — CID 53372291

IUPAC3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-methylphenyl)phenyl]carbamoylamino]propanoic acid
SMILESCc1ccc(-c2cccc(NC(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)c2)cc1
InChIInChI=1S/C36H34FN5O6/c1-21-8-11-23(12-9-21)25-6-5-7-27(20-25)38-34(45)40-30(33(43)44)19-22-10-17-28(29(37)18-22)31-41-32(48-42-31)24-13-15-26(16-14-24)39-35(46)47-36(2,3)4/h5-18,20,30H,19H2,1-4H3,(H,39,46)(H,43,44)(H2,38,40,45)
InChIKeyHOWFXKDYJRYPQU-UHFFFAOYSA-N
MW651.70 g/mol
LogP7.68
Rot. Bonds9

About 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-methylphenyl)phenyl]carbamoylamino]propanoic acid

3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-methylphenyl)phenyl]carbamoylamino]propanoic acid (PubChem CID 53372291) has the molecular formula C36H34FN5O6 and a molecular weight of 651.70 g/mol. Its IUPAC name is 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-methylphenyl)phenyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-methylphenyl)phenyl]carbamoylamino]propanoic acid
PubChem CID53372291
Molecular FormulaC36H34FN5O6
Molecular Weight651.70 g/mol
Exact Mass651.25
IUPAC Name3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-methylphenyl)phenyl]carbamoylamino]propanoic acid
SMILESCc1ccc(-c2cccc(NC(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)c2)cc1
InChIInChI=1S/C36H34FN5O6/c1-21-8-11-23(12-9-21)25-6-5-7-27(20-25)38-34(45)40-30(33(43)44)19-22-10-17-28(29(37)18-22)31-41-32(48-42-31)24-13-15-26(16-14-24)39-35(46)47-36(2,3)4/h5-18,20,30H,19H2,1-4H3,(H,39,46)(H,43,44)(H2,38,40,45)
InChIKeyHOWFXKDYJRYPQU-UHFFFAOYSA-N
XLogP7.68
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.70
LogP ≤ 57.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-methylphenyl)phenyl]carbamoylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-methylphenyl)phenyl]carbamoylamino]propanoic acid?
The IUPAC name of 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-methylphenyl)phenyl]carbamoylamino]propanoic acid (CID 53372291) is 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-methylphenyl)phenyl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-methylphenyl)phenyl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-methylphenyl)phenyl]carbamoylamino]propanoic acid is Cc1ccc(-c2cccc(NC(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)c2)cc1.
What is the InChIKey of 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-methylphenyl)phenyl]carbamoylamino]propanoic acid?
The InChIKey is HOWFXKDYJRYPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN5O6/c1-21-8-11-23(12-9-21)25-6-5-7-27(20-25)38-34(45)40-30(33(43)44)19-22-10-17-28(29(37)18-22)31-41-32(48-42-31)24-13-15-26(16-14-24)39-35(46)47-36(2,3)4/h5-18,20,30H,19H2,1-4H3,(H,39,46)(H,43,44)(H2,38,40,45).
What are the key properties of 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-methylphenyl)phenyl]carbamoylamino]propanoic acid?
3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-methylphenyl)phenyl]carbamoylamino]propanoic acid has a molecular weight of 651.70 g/mol, XLogP of 7.68, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[3-(4-methylphenyl)phenyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 53372291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).