2-[[3-(4-chlorophenyl)benzoyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid

C35H30ClFN4O6 — CID 68591433

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

2-[[3-(4-chlorophenyl)benzoyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (PubChem CID 68591433) has the molecular formula C35H30ClFN4O6 and a molecular weight of 657.10 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)benzoyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[3-(4-chlorophenyl)benzoyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
• PubChem CID: 68591433
• Molecular Formula: C35H30ClFN4O6
• Molecular Weight: 657.10 g/mol
• Exact Mass: 656.18
• IUPAC Name: 2-[[3-(4-chlorophenyl)benzoyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
• SMILES: CC(C)(C)OC(=O)Nc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4cccc(-c5ccc(Cl)cc5)c4)C(=O)O)cc3F)no2)cc1
• InChI: InChI=1S/C35H30ClFN4O6/c1-35(2,3)46-34(45)38-26-14-10-22(11-15-26)32-40-30(41-47-32)27-16-7-20(17-28(27)37)18-29(33(43)44)39-31(42)24-6-4-5-23(19-24)21-8-12-25(36)13-9-21/h4-17,19,29H,18H2,1-3H3,(H,38,45)(H,39,42)(H,43,44)
• InChIKey: WQBHVMBOICPKJQ-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 143.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.10
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorophenyl)benzoyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?

The IUPAC name of 2-[[3-(4-chlorophenyl)benzoyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (CID 68591433) is 2-[[3-(4-chlorophenyl)benzoyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

What is the SMILES notation for 2-[[3-(4-chlorophenyl)benzoyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?

The canonical SMILES for 2-[[3-(4-chlorophenyl)benzoyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is CC(C)(C)OC(=O)Nc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4cccc(-c5ccc(Cl)cc5)c4)C(=O)O)cc3F)no2)cc1.

What is the InChIKey of 2-[[3-(4-chlorophenyl)benzoyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?

The InChIKey is WQBHVMBOICPKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30ClFN4O6/c1-35(2,3)46-34(45)38-26-14-10-22(11-15-26)32-40-30(41-47-32)27-16-7-20(17-28(27)37)18-29(33(43)44)39-31(42)24-6-4-5-23(19-24)21-8-12-25(36)13-9-21/h4-17,19,29H,18H2,1-3H3,(H,38,45)(H,39,42)(H,43,44).

What are the key properties of 2-[[3-(4-chlorophenyl)benzoyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?

2-[[3-(4-chlorophenyl)benzoyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid has a molecular weight of 657.10 g/mol, XLogP of 7.64, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-chlorophenyl)benzoyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 68591433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).