2-[[4-[[2-(2-fluoro-4,6-dimethoxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid

C41H35FN4O7 — CID 71111961

About 2-[[4-[[2-(2-fluoro-4,6-dimethoxyphenyl)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-4,6-dimethoxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (PubChem CID 71111961) has the molecular formula C41H35FN4O7 and a molecular weight of 714.75 g/mol. Its IUPAC name is 2-[[4-[[2-(2-fluoro-4,6-dimethoxyphenyl)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-4,6-dimethoxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
• PubChem CID: 71111961
• Molecular Formula: C41H35FN4O7
• Molecular Weight: 714.75 g/mol
• Exact Mass: 714.25
• IUPAC Name: 2-[[4-[[2-(2-fluoro-4,6-dimethoxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
• SMILES: COc1cc(F)c(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5ccc(-c6ccc(C)cc6)cc5)n4)cc3)cc2)c(OC)c1
• InChI: InChI=1S/C41H35FN4O7/c1-25-4-8-27(9-5-25)28-12-14-30(15-13-28)40-44-39(45-53-40)29-10-6-26(7-11-29)23-46(24-38(48)49)41(50)31-16-18-32(19-17-31)43-37(47)22-34-35(42)20-33(51-2)21-36(34)52-3/h4-21H,22-24H2,1-3H3,(H,43,47)(H,48,49)
• InChIKey: OEEHZSXTDYSWQN-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 144.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.75
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-(2-fluoro-4,6-dimethoxyphenyl)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-4,6-dimethoxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (CID 71111961) is 2-[[4-[[2-(2-fluoro-4,6-dimethoxyphenyl)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-4,6-dimethoxyphenyl)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-4,6-dimethoxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid is COc1cc(F)c(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5ccc(-c6ccc(C)cc6)cc5)n4)cc3)cc2)c(OC)c1.

What is the InChIKey of 2-[[4-[[2-(2-fluoro-4,6-dimethoxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?

The InChIKey is OEEHZSXTDYSWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35FN4O7/c1-25-4-8-27(9-5-25)28-12-14-30(15-13-28)40-44-39(45-53-40)29-10-6-26(7-11-29)23-46(24-38(48)49)41(50)31-16-18-32(19-17-31)43-37(47)22-34-35(42)20-33(51-2)21-36(34)52-3/h4-21H,22-24H2,1-3H3,(H,43,47)(H,48,49).

What are the key properties of 2-[[4-[[2-(2-fluoro-4,6-dimethoxyphenyl)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-4,6-dimethoxyphenyl)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 714.75 g/mol, XLogP of 7.44, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-(2-fluoro-4,6-dimethoxyphenyl)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 71111961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).