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

C36H32F2N4O6 — CID 68600669

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

(2R)-2-[[3-(3-fluoro-4-methylphenyl)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 68600669) has the molecular formula C36H32F2N4O6 and a molecular weight of 654.67 g/mol. Its IUPAC name is (2R)-2-[[3-(3-fluoro-4-methylphenyl)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: (2R)-2-[[3-(3-fluoro-4-methylphenyl)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: 68600669
• Molecular Formula: C36H32F2N4O6
• Molecular Weight: 654.67 g/mol
• Exact Mass: 654.23
• IUPAC Name: (2R)-2-[[3-(3-fluoro-4-methylphenyl)benzoyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
• SMILES: Cc1ccc(-c2cccc(C(=O)N[C@H](Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)c2)cc1F
• InChI: InChI=1S/C36H32F2N4O6/c1-20-8-10-24(19-28(20)37)23-6-5-7-25(18-23)32(43)40-30(34(44)45)17-21-9-15-27(29(38)16-21)31-41-33(48-42-31)22-11-13-26(14-12-22)39-35(46)47-36(2,3)4/h5-16,18-19,30H,17H2,1-4H3,(H,39,46)(H,40,43)(H,44,45)/t30-/m1/s1
• InChIKey: CHCONJMWFYVWJD-SSEXGKCCSA-N
• XLogP: 7.43
• TPSA: 143.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.67
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-(3-fluoro-4-methylphenyl)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 (2R)-2-[[3-(3-fluoro-4-methylphenyl)benzoyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (CID 68600669) is (2R)-2-[[3-(3-fluoro-4-methylphenyl)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 (2R)-2-[[3-(3-fluoro-4-methylphenyl)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 (2R)-2-[[3-(3-fluoro-4-methylphenyl)benzoyl]amino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is Cc1ccc(-c2cccc(C(=O)N[C@H](Cc3ccc(-c4noc(-c5ccc(NC(=O)OC(C)(C)C)cc5)n4)c(F)c3)C(=O)O)c2)cc1F.

What is the InChIKey of (2R)-2-[[3-(3-fluoro-4-methylphenyl)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 CHCONJMWFYVWJD-SSEXGKCCSA-N. The full InChI is InChI=1S/C36H32F2N4O6/c1-20-8-10-24(19-28(20)37)23-6-5-7-25(18-23)32(43)40-30(34(44)45)17-21-9-15-27(29(38)16-21)31-41-33(48-42-31)22-11-13-26(14-12-22)39-35(46)47-36(2,3)4/h5-16,18-19,30H,17H2,1-4H3,(H,39,46)(H,40,43)(H,44,45)/t30-/m1/s1.

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

(2R)-2-[[3-(3-fluoro-4-methylphenyl)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 654.67 g/mol, XLogP of 7.43, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[3-(3-fluoro-4-methylphenyl)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 68600669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).