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

C35H33FN6O7 — CID 68600633

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

3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methoxyphenyl)-2-pyridinyl]carbamoylamino]propanoic acid (PubChem CID 68600633) has the molecular formula C35H33FN6O7 and a molecular weight of 668.68 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-[[5-(4-methoxyphenyl)-2-pyridinyl]carbamoylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methoxyphenyl)-2-pyridinyl]carbamoylamino]propanoic acid
• PubChem CID: 68600633
• Molecular Formula: C35H33FN6O7
• Molecular Weight: 668.68 g/mol
• Exact Mass: 668.24
• IUPAC Name: 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methoxyphenyl)-2-pyridinyl]carbamoylamino]propanoic acid
• SMILES: COc1ccc(-c2ccc(NC(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)nc2)cc1
• InChI: InChI=1S/C35H33FN6O7/c1-35(2,3)48-34(46)38-24-11-6-22(7-12-24)31-41-30(42-49-31)26-15-5-20(17-27(26)36)18-28(32(43)44)39-33(45)40-29-16-10-23(19-37-29)21-8-13-25(47-4)14-9-21/h5-17,19,28H,18H2,1-4H3,(H,38,46)(H,43,44)(H2,37,39,40,45)
• InChIKey: WYNXJBUIZYUZOT-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 177.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.68
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[[5-(4-methoxyphenyl)-2-pyridinyl]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-[[5-(4-methoxyphenyl)-2-pyridinyl]carbamoylamino]propanoic acid (CID 68600633) is 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methoxyphenyl)-2-pyridinyl]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-[[5-(4-methoxyphenyl)-2-pyridinyl]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-[[5-(4-methoxyphenyl)-2-pyridinyl]carbamoylamino]propanoic acid is COc1ccc(-c2ccc(NC(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)nc2)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-[[5-(4-methoxyphenyl)-2-pyridinyl]carbamoylamino]propanoic acid?

The InChIKey is WYNXJBUIZYUZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN6O7/c1-35(2,3)48-34(46)38-24-11-6-22(7-12-24)31-41-30(42-49-31)26-15-5-20(17-27(26)36)18-28(32(43)44)39-33(45)40-29-16-10-23(19-37-29)21-8-13-25(47-4)14-9-21/h5-17,19,28H,18H2,1-4H3,(H,38,46)(H,43,44)(H2,37,39,40,45).

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-[[5-(4-methoxyphenyl)-2-pyridinyl]carbamoylamino]propanoic acid?

3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methoxyphenyl)-2-pyridinyl]carbamoylamino]propanoic acid has a molecular weight of 668.68 g/mol, XLogP of 6.78, 10 rotatable bonds, 4 hydrogen bond donors, and 9 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-[[5-(4-methoxyphenyl)-2-pyridinyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 68600633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).