2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-(3-ethylphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-(1H-imidazol-5-yl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid

C118H103N15O15 — CID 161376083

About 2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-(3-ethylphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-(1H-imidazol-5-yl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid

2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-(3-ethylphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-(1H-imidazol-5-yl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (PubChem CID 161376083) has the molecular formula C118H103N15O15 and a molecular weight of 1971.21 g/mol. Its IUPAC name is 2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-(3-ethylphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-(1H-imidazol-5-yl)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-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-(3-ethylphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-(1H-imidazol-5-yl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
• PubChem CID: 161376083
• Molecular Formula: C118H103N15O15
• Molecular Weight: 1971.21 g/mol
• Exact Mass: 1969.78
• IUPAC Name: 2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-(3-ethylphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-(1H-imidazol-5-yl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
• SMILES: CCc1cccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5ccc(-c6ccc(C)cc6)cc5)n4)cc3)cc2)c1.Cc1ccc(-c2ccc(-c3nc(-c4ccc(CN(CC(=O)O)C(=O)c5ccc(NC(=O)Cc6ccc(N(C)C)cc6)cc5)cc4)no3)cc2)cc1.Cc1ccc(-c2ccc(-c3nc(-c4ccc(CN(CC(=O)O)C(=O)c5ccc(NC(=O)Cc6cnc[nH]6)cc5)cc4)no3)cc2)cc1
• InChI: InChI=1S/C41H37N5O5.C41H36N4O5.C36H30N6O5/c1-27-4-10-30(11-5-27)31-14-16-33(17-15-31)40-43-39(44-51-40)32-12-6-29(7-13-32)25-46(26-38(48)49)41(50)34-18-20-35(21-19-34)42-37(47)24-28-8-22-36(23-9-28)45(2)3;1-3-28-5-4-6-30(23-28)24-37(46)42-36-21-19-35(20-22-36)41(49)45(26-38(47)48)25-29-9-13-33(14-10-29)39-43-40(50-44-39)34-17-15-32(16-18-34)31-11-7-27(2)8-12-31;1-23-2-6-25(7-3-23)26-10-12-28(13-11-26)35-40-34(41-47-35)27-8-4-24(5-9-27)20-42(21-33(44)45)36(46)29-14-16-30(17-15-29)39-32(43)18-31-19-37-22-38-31/h4-23H,24-26H2,1-3H3,(H,42,47)(H,48,49);4-23H,3,24-26H2,1-2H3,(H,42,46)(H,47,48);2-17,19,22H,18,20-21H2,1H3,(H,37,38)(H,39,43)(H,44,45)
• InChIKey: VRCGYMDJZUFTNS-UHFFFAOYSA-N
• XLogP: 21.21
• TPSA: 408.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 35
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1971.21
LogP ≤ 5	21.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-(3-ethylphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-(1H-imidazol-5-yl)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-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-(3-ethylphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-(1H-imidazol-5-yl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (CID 161376083) is 2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-(3-ethylphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-(1H-imidazol-5-yl)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-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-(3-ethylphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-(1H-imidazol-5-yl)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-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-(3-ethylphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-(1H-imidazol-5-yl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid is CCc1cccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(-c4noc(-c5ccc(-c6ccc(C)cc6)cc5)n4)cc3)cc2)c1.Cc1ccc(-c2ccc(-c3nc(-c4ccc(CN(CC(=O)O)C(=O)c5ccc(NC(=O)Cc6ccc(N(C)C)cc6)cc5)cc4)no3)cc2)cc1.Cc1ccc(-c2ccc(-c3nc(-c4ccc(CN(CC(=O)O)C(=O)c5ccc(NC(=O)Cc6cnc[nH]6)cc5)cc4)no3)cc2)cc1.

What is the InChIKey of 2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-(3-ethylphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-(1H-imidazol-5-yl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?

The InChIKey is VRCGYMDJZUFTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37N5O5.C41H36N4O5.C36H30N6O5/c1-27-4-10-30(11-5-27)31-14-16-33(17-15-31)40-43-39(44-51-40)32-12-6-29(7-13-32)25-46(26-38(48)49)41(50)34-18-20-35(21-19-34)42-37(47)24-28-8-22-36(23-9-28)45(2)3;1-3-28-5-4-6-30(23-28)24-37(46)42-36-21-19-35(20-22-36)41(49)45(26-38(47)48)25-29-9-13-33(14-10-29)39-43-40(50-44-39)34-17-15-32(16-18-34)31-11-7-27(2)8-12-31;1-23-2-6-25(7-3-23)26-10-12-28(13-11-26)35-40-34(41-47-35)27-8-4-24(5-9-27)20-42(21-33(44)45)36(46)29-14-16-30(17-15-29)39-32(43)18-31-19-37-22-38-31/h4-23H,24-26H2,1-3H3,(H,42,47)(H,48,49);4-23H,3,24-26H2,1-2H3,(H,42,46)(H,47,48);2-17,19,22H,18,20-21H2,1H3,(H,37,38)(H,39,43)(H,44,45).

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

2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-(3-ethylphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-(1H-imidazol-5-yl)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 1971.21 g/mol, XLogP of 21.21, 35 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-(3-ethylphenyl)acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid;2-[[4-[[2-(1H-imidazol-5-yl)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 161376083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).