2-[[1-carboxy-2-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]carbamoyl]-4-fluorobenzoic acid

C30H26F2N4O8 — CID 58032319

About 2-[[1-carboxy-2-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]carbamoyl]-4-fluorobenzoic acid

2-[[1-carboxy-2-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]carbamoyl]-4-fluorobenzoic acid (PubChem CID 58032319) has the molecular formula C30H26F2N4O8 and a molecular weight of 608.55 g/mol. Its IUPAC name is 2-[[1-carboxy-2-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]carbamoyl]-4-fluorobenzoic acid.

Molecular Properties

• Compound Name: 2-[[1-carboxy-2-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]carbamoyl]-4-fluorobenzoic acid
• PubChem CID: 58032319
• Molecular Formula: C30H26F2N4O8
• Molecular Weight: 608.55 g/mol
• Exact Mass: 608.17
• IUPAC Name: 2-[[1-carboxy-2-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]carbamoyl]-4-fluorobenzoic acid
• SMILES: CC(C)(C)OC(=O)Nc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4cc(F)ccc4C(=O)O)C(=O)O)cc3F)no2)cc1
• InChI: InChI=1S/C30H26F2N4O8/c1-30(2,3)43-29(42)33-18-8-5-16(6-9-18)26-35-24(36-44-26)20-10-4-15(12-22(20)32)13-23(28(40)41)34-25(37)21-14-17(31)7-11-19(21)27(38)39/h4-12,14,23H,13H2,1-3H3,(H,33,42)(H,34,37)(H,38,39)(H,40,41)
• InChIKey: KYZFPCZYXBSTQE-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 180.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.55
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-2-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]carbamoyl]-4-fluorobenzoic acid?

The IUPAC name of 2-[[1-carboxy-2-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]carbamoyl]-4-fluorobenzoic acid (CID 58032319) is 2-[[1-carboxy-2-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]carbamoyl]-4-fluorobenzoic acid.

What is the SMILES notation for 2-[[1-carboxy-2-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]carbamoyl]-4-fluorobenzoic acid?

The canonical SMILES for 2-[[1-carboxy-2-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]carbamoyl]-4-fluorobenzoic acid is CC(C)(C)OC(=O)Nc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4cc(F)ccc4C(=O)O)C(=O)O)cc3F)no2)cc1.

What is the InChIKey of 2-[[1-carboxy-2-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]carbamoyl]-4-fluorobenzoic acid?

The InChIKey is KYZFPCZYXBSTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N4O8/c1-30(2,3)43-29(42)33-18-8-5-16(6-9-18)26-35-24(36-44-26)20-10-4-15(12-22(20)32)13-23(28(40)41)34-25(37)21-14-17(31)7-11-19(21)27(38)39/h4-12,14,23H,13H2,1-3H3,(H,33,42)(H,34,37)(H,38,39)(H,40,41).

What are the key properties of 2-[[1-carboxy-2-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]carbamoyl]-4-fluorobenzoic acid?

2-[[1-carboxy-2-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]carbamoyl]-4-fluorobenzoic acid has a molecular weight of 608.55 g/mol, XLogP of 5.15, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-carboxy-2-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]carbamoyl]-4-fluorobenzoic acid is sourced from PubChem (CID 58032319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).