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

C32H28FN3O5 — CID 58032326

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

(2R)-3-[4-fluoro-3-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]propanoic acid (PubChem CID 58032326) has the molecular formula C32H28FN3O5 and a molecular weight of 553.59 g/mol. Its IUPAC name is (2R)-3-[4-fluoro-3-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[4-fluoro-3-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]propanoic acid
• PubChem CID: 58032326
• Molecular Formula: C32H28FN3O5
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.20
• IUPAC Name: (2R)-3-[4-fluoro-3-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]propanoic acid
• SMILES: Cc1ccc(-c2nc(-c3cc(C[C@@H](NC(=O)c4ccc(-c5ccc(C(C)C)cc5)o4)C(=O)O)ccc3F)no2)cc1
• InChI: InChI=1S/C32H28FN3O5/c1-18(2)21-9-11-22(12-10-21)27-14-15-28(40-27)30(37)34-26(32(38)39)17-20-6-13-25(33)24(16-20)29-35-31(41-36-29)23-7-4-19(3)5-8-23/h4-16,18,26H,17H2,1-3H3,(H,34,37)(H,38,39)/t26-/m1/s1
• InChIKey: XLSFJWALKJKRTK-AREMUKBSSA-N
• XLogP: 6.66
• TPSA: 118.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-fluoro-3-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]propanoic acid?

The IUPAC name of (2R)-3-[4-fluoro-3-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]propanoic acid (CID 58032326) is (2R)-3-[4-fluoro-3-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2R)-3-[4-fluoro-3-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]propanoic acid?

The canonical SMILES for (2R)-3-[4-fluoro-3-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]propanoic acid is Cc1ccc(-c2nc(-c3cc(C[C@@H](NC(=O)c4ccc(-c5ccc(C(C)C)cc5)o4)C(=O)O)ccc3F)no2)cc1.

What is the InChIKey of (2R)-3-[4-fluoro-3-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]propanoic acid?

The InChIKey is XLSFJWALKJKRTK-AREMUKBSSA-N. The full InChI is InChI=1S/C32H28FN3O5/c1-18(2)21-9-11-22(12-10-21)27-14-15-28(40-27)30(37)34-26(32(38)39)17-20-6-13-25(33)24(16-20)29-35-31(41-36-29)23-7-4-19(3)5-8-23/h4-16,18,26H,17H2,1-3H3,(H,34,37)(H,38,39)/t26-/m1/s1.

What are the key properties of (2R)-3-[4-fluoro-3-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]propanoic acid?

(2R)-3-[4-fluoro-3-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]propanoic acid has a molecular weight of 553.59 g/mol, XLogP of 6.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[4-fluoro-3-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58032326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).