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

C34H31FN4O7 — CID 53374510

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

3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid (PubChem CID 53374510) has the molecular formula C34H31FN4O7 and a molecular weight of 626.64 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-methylphenyl)furan-2-carbonyl]amino]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-methylphenyl)furan-2-carbonyl]amino]propanoic acid
• PubChem CID: 53374510
• Molecular Formula: C34H31FN4O7
• Molecular Weight: 626.64 g/mol
• Exact Mass: 626.22
• IUPAC Name: 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid
• SMILES: Cc1ccc(-c2ccc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)o2)cc1
• InChI: InChI=1S/C34H31FN4O7/c1-19-5-8-21(9-6-19)27-15-16-28(44-27)30(40)37-26(32(41)42)18-20-7-14-24(25(35)17-20)29-38-31(46-39-29)22-10-12-23(13-11-22)36-33(43)45-34(2,3)4/h5-17,26H,18H2,1-4H3,(H,36,43)(H,37,40)(H,41,42)
• InChIKey: VFVGRZOXDIIECH-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 156.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.64
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-methylphenyl)furan-2-carbonyl]amino]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-methylphenyl)furan-2-carbonyl]amino]propanoic acid (CID 53374510) is 3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]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-methylphenyl)furan-2-carbonyl]amino]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-methylphenyl)furan-2-carbonyl]amino]propanoic acid is Cc1ccc(-c2ccc(C(=O)NC(Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)o2)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-methylphenyl)furan-2-carbonyl]amino]propanoic acid?

The InChIKey is VFVGRZOXDIIECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN4O7/c1-19-5-8-21(9-6-19)27-15-16-28(44-27)30(40)37-26(32(41)42)18-20-7-14-24(25(35)17-20)29-38-31(46-39-29)22-10-12-23(13-11-22)36-33(43)45-34(2,3)4/h5-17,26H,18H2,1-4H3,(H,36,43)(H,37,40)(H,41,42).

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-methylphenyl)furan-2-carbonyl]amino]propanoic acid?

3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-methylphenyl)furan-2-carbonyl]amino]propanoic acid has a molecular weight of 626.64 g/mol, XLogP of 6.88, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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-methylphenyl)furan-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 53374510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).