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

C40H32F2N4O6 — CID 71111667

About 2-[[4-[[2-(2,6-difluoro-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-(2,6-difluoro-4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (PubChem CID 71111667) has the molecular formula C40H32F2N4O6 and a molecular weight of 702.71 g/mol. Its IUPAC name is 2-[[4-[[2-(2,6-difluoro-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-(2,6-difluoro-4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
• PubChem CID: 71111667
• Molecular Formula: C40H32F2N4O6
• Molecular Weight: 702.71 g/mol
• Exact Mass: 702.23
• IUPAC Name: 2-[[4-[[2-(2,6-difluoro-4-methoxyphenyl)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(F)c1
• InChI: InChI=1S/C40H32F2N4O6/c1-24-3-7-26(8-4-24)27-11-13-29(14-12-27)39-44-38(45-52-39)28-9-5-25(6-10-28)22-46(23-37(48)49)40(50)30-15-17-31(18-16-30)43-36(47)21-33-34(41)19-32(51-2)20-35(33)42/h3-20H,21-23H2,1-2H3,(H,43,47)(H,48,49)
• InChIKey: YOZUJXKZCAEVTC-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 134.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.71
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-(2,6-difluoro-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-(2,6-difluoro-4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (CID 71111667) is 2-[[4-[[2-(2,6-difluoro-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-(2,6-difluoro-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-(2,6-difluoro-4-methoxyphenyl)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(F)c1.

What is the InChIKey of 2-[[4-[[2-(2,6-difluoro-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 YOZUJXKZCAEVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32F2N4O6/c1-24-3-7-26(8-4-24)27-11-13-29(14-12-27)39-44-38(45-52-39)28-9-5-25(6-10-28)22-46(23-37(48)49)40(50)30-15-17-31(18-16-30)43-36(47)21-33-34(41)19-32(51-2)20-35(33)42/h3-20H,21-23H2,1-2H3,(H,43,47)(H,48,49).

What are the key properties of 2-[[4-[[2-(2,6-difluoro-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-(2,6-difluoro-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 702.71 g/mol, XLogP of 7.57, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-(2,6-difluoro-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 71111667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).