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

C81H68F2N8O13 — CID 162162144

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

2-[[4-[[2-(2,6-difluoro-3-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-dimethoxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (PubChem CID 162162144) has the molecular formula C81H68F2N8O13 and a molecular weight of 1399.47 g/mol. Its IUPAC name is 2-[[4-[[2-(2,6-difluoro-3-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-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-(2,6-difluoro-3-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-dimethoxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
• PubChem CID: 162162144
• Molecular Formula: C81H68F2N8O13
• Molecular Weight: 1399.47 g/mol
• Exact Mass: 1398.49
• IUPAC Name: 2-[[4-[[2-(2,6-difluoro-3-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-dimethoxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
• SMILES: COc1ccc(F)c(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5ccc(-c6ccc(C)cc6)cc5)n4)cc3)cc2)c1F.COc1cccc(OC)c1CC(=O)Nc1ccc(C(=O)N(CC(=O)O)Cc2ccc(-c3noc(-c4ccc(-c5ccc(C)cc5)cc4)n3)cc2)cc1
• InChI: InChI=1S/C41H36N4O7.C40H32F2N4O6/c1-26-7-11-28(12-8-26)29-15-17-31(18-16-29)40-43-39(44-52-40)30-13-9-27(10-14-30)24-45(25-38(47)48)41(49)32-19-21-33(22-20-32)42-37(46)23-34-35(50-2)5-4-6-36(34)51-3;1-24-3-7-26(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(23-36(48)49)40(50)30-15-17-31(18-16-30)43-35(47)21-32-33(41)19-20-34(51-2)37(32)42/h4-22H,23-25H2,1-3H3,(H,42,46)(H,47,48);3-20H,21-23H2,1-2H3,(H,43,47)(H,48,49)
• InChIKey: ZMQADXVDVACBQU-UHFFFAOYSA-N
• XLogP: 14.88
• TPSA: 278.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1399.47
LogP ≤ 5	14.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-(2,6-difluoro-3-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-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-(2,6-difluoro-3-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-dimethoxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (CID 162162144) is 2-[[4-[[2-(2,6-difluoro-3-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-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-(2,6-difluoro-3-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-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-(2,6-difluoro-3-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-dimethoxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid is COc1ccc(F)c(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5ccc(-c6ccc(C)cc6)cc5)n4)cc3)cc2)c1F.COc1cccc(OC)c1CC(=O)Nc1ccc(C(=O)N(CC(=O)O)Cc2ccc(-c3noc(-c4ccc(-c5ccc(C)cc5)cc4)n3)cc2)cc1.

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

The InChIKey is ZMQADXVDVACBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N4O7.C40H32F2N4O6/c1-26-7-11-28(12-8-26)29-15-17-31(18-16-29)40-43-39(44-52-40)30-13-9-27(10-14-30)24-45(25-38(47)48)41(49)32-19-21-33(22-20-32)42-37(46)23-34-35(50-2)5-4-6-36(34)51-3;1-24-3-7-26(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(23-36(48)49)40(50)30-15-17-31(18-16-30)43-35(47)21-32-33(41)19-20-34(51-2)37(32)42/h4-22H,23-25H2,1-3H3,(H,42,46)(H,47,48);3-20H,21-23H2,1-2H3,(H,43,47)(H,48,49).

What are the key properties of 2-[[4-[[2-(2,6-difluoro-3-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-dimethoxyphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?

2-[[4-[[2-(2,6-difluoro-3-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-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 1399.47 g/mol, XLogP of 14.88, 25 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-(2,6-difluoro-3-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-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 162162144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).