3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(quinolin-8-ylsulfonylamino)propanoic acid

C31H28FN5O7S — CID 68593783

About 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(quinolin-8-ylsulfonylamino)propanoic acid

3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(quinolin-8-ylsulfonylamino)propanoic acid (PubChem CID 68593783) has the molecular formula C31H28FN5O7S and a molecular weight of 633.66 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-(quinolin-8-ylsulfonylamino)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-(quinolin-8-ylsulfonylamino)propanoic acid
• PubChem CID: 68593783
• Molecular Formula: C31H28FN5O7S
• Molecular Weight: 633.66 g/mol
• Exact Mass: 633.17
• IUPAC Name: 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(quinolin-8-ylsulfonylamino)propanoic acid
• SMILES: CC(C)(C)OC(=O)Nc1ccc(-c2nc(-c3ccc(CC(NS(=O)(=O)c4cccc5cccnc45)C(=O)O)cc3F)no2)cc1
• InChI: InChI=1S/C31H28FN5O7S/c1-31(2,3)43-30(40)34-21-12-10-20(11-13-21)28-35-27(36-44-28)22-14-9-18(16-23(22)32)17-24(29(38)39)37-45(41,42)25-8-4-6-19-7-5-15-33-26(19)25/h4-16,24,37H,17H2,1-3H3,(H,34,40)(H,38,39)
• InChIKey: FAUUDTQPQMKCRR-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 173.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.66
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
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-(quinolin-8-ylsulfonylamino)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-(quinolin-8-ylsulfonylamino)propanoic acid (CID 68593783) is 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(quinolin-8-ylsulfonylamino)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-(quinolin-8-ylsulfonylamino)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-(quinolin-8-ylsulfonylamino)propanoic acid is CC(C)(C)OC(=O)Nc1ccc(-c2nc(-c3ccc(CC(NS(=O)(=O)c4cccc5cccnc45)C(=O)O)cc3F)no2)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-(quinolin-8-ylsulfonylamino)propanoic acid?

The InChIKey is FAUUDTQPQMKCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O7S/c1-31(2,3)43-30(40)34-21-12-10-20(11-13-21)28-35-27(36-44-28)22-14-9-18(16-23(22)32)17-24(29(38)39)37-45(41,42)25-8-4-6-19-7-5-15-33-26(19)25/h4-16,24,37H,17H2,1-3H3,(H,34,40)(H,38,39).

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-(quinolin-8-ylsulfonylamino)propanoic acid?

3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(quinolin-8-ylsulfonylamino)propanoic acid has a molecular weight of 633.66 g/mol, XLogP of 5.41, 9 rotatable bonds, 3 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-(quinolin-8-ylsulfonylamino)propanoic acid is sourced from PubChem (CID 68593783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).