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

C41H38N4O7 — CID 123755113

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

2-[[4-[[2-(2,6-dimethoxyphenyl)acetyl]amino]benzoyl]-[[4-[3-[4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid (PubChem CID 123755113) has the molecular formula C41H38N4O7 and a molecular weight of 698.78 g/mol. Its IUPAC name is 2-[[4-[[2-(2,6-dimethoxyphenyl)acetyl]amino]benzoyl]-[[4-[3-[4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-(2,6-dimethoxyphenyl)acetyl]amino]benzoyl]-[[4-[3-[4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid
• PubChem CID: 123755113
• Molecular Formula: C41H38N4O7
• Molecular Weight: 698.78 g/mol
• Exact Mass: 698.27
• IUPAC Name: 2-[[4-[[2-(2,6-dimethoxyphenyl)acetyl]amino]benzoyl]-[[4-[3-[4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid
• SMILES: COc1cccc(OC)c1CC(=O)Nc1ccc(C(=O)N(CC(=O)O)Cc2ccc(-c3nc(C4C=CC(c5ccc(C)cc5)=CC4)no3)cc2)cc1
• InChI: InChI=1S/C41H38N4O7/c1-26-7-11-28(12-8-26)29-15-17-30(18-16-29)39-43-40(52-44-39)31-13-9-27(10-14-31)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/h4-17,19-22,30H,18,23-25H2,1-3H3,(H,42,46)(H,47,48)
• InChIKey: KSMQWZRDQXJGPF-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 144.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.78
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[[2-(2,6-dimethoxyphenyl)acetyl]amino]benzoyl]-[[4-[3-[4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid (CID 123755113) is 2-[[4-[[2-(2,6-dimethoxyphenyl)acetyl]amino]benzoyl]-[[4-[3-[4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-[[2-(2,6-dimethoxyphenyl)acetyl]amino]benzoyl]-[[4-[3-[4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid?

The canonical SMILES for 2-[[4-[[2-(2,6-dimethoxyphenyl)acetyl]amino]benzoyl]-[[4-[3-[4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid is COc1cccc(OC)c1CC(=O)Nc1ccc(C(=O)N(CC(=O)O)Cc2ccc(-c3nc(C4C=CC(c5ccc(C)cc5)=CC4)no3)cc2)cc1.

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

The InChIKey is KSMQWZRDQXJGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N4O7/c1-26-7-11-28(12-8-26)29-15-17-30(18-16-29)39-43-40(52-44-39)31-13-9-27(10-14-31)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/h4-17,19-22,30H,18,23-25H2,1-3H3,(H,42,46)(H,47,48).

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

2-[[4-[[2-(2,6-dimethoxyphenyl)acetyl]amino]benzoyl]-[[4-[3-[4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid has a molecular weight of 698.78 g/mol, XLogP of 7.10, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-(2,6-dimethoxyphenyl)acetyl]amino]benzoyl]-[[4-[3-[4-(4-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 123755113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).