2-[[4-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid

C40H33FN4O6 — CID 71111661

About 2-[[4-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid

2-[[4-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (PubChem CID 71111661) has the molecular formula C40H33FN4O6 and a molecular weight of 684.72 g/mol. Its IUPAC name is 2-[[4-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
• PubChem CID: 71111661
• Molecular Formula: C40H33FN4O6
• Molecular Weight: 684.72 g/mol
• Exact Mass: 684.24
• IUPAC Name: 2-[[4-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
• SMILES: COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5ccc(-c6ccc(C)cc6)cc5)n4)cc3)cc2)c(F)c1
• InChI: InChI=1S/C40H33FN4O6/c1-25-3-7-27(8-4-25)28-11-13-30(14-12-28)39-43-38(44-51-39)29-9-5-26(6-10-29)23-45(24-37(47)48)40(49)31-15-18-33(19-16-31)42-36(46)21-32-17-20-34(50-2)22-35(32)41/h3-20,22H,21,23-24H2,1-2H3,(H,42,46)(H,47,48)
• InChIKey: PIKVHINNXUCZSL-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 134.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.72
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[[4-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (CID 71111661) is 2-[[4-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?

The canonical SMILES for 2-[[4-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5ccc(-c6ccc(C)cc6)cc5)n4)cc3)cc2)c(F)c1.

What is the InChIKey of 2-[[4-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?

The InChIKey is PIKVHINNXUCZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33FN4O6/c1-25-3-7-27(8-4-25)28-11-13-30(14-12-28)39-43-38(44-51-39)29-9-5-26(6-10-29)23-45(24-37(47)48)40(49)31-15-18-33(19-16-31)42-36(46)21-32-17-20-34(50-2)22-35(32)41/h3-20,22H,21,23-24H2,1-2H3,(H,42,46)(H,47,48).

What are the key properties of 2-[[4-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?

2-[[4-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid has a molecular weight of 684.72 g/mol, XLogP of 7.43, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-(2-fluoro-4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 71111661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).