2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid

C₁₂₁H₁₂₉N₁₃O₂₁ — CID 159426575

About 2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid

2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (PubChem CID 159426575) has the molecular formula C₁₂₁H₁₂₉N₁₃O₂₁ and a molecular weight of 2101.43 g/mol. Its IUPAC name is 2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
• PubChem CID: 159426575
• Molecular Formula: C₁₂₁H₁₂₉N₁₃O₂₁
• Molecular Weight: 2101.43 g/mol
• Exact Mass: 2099.94
• IUPAC Name: 2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
• SMILES: CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(-n5ccnn5)cc4)cc3)cc2)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(-n5ncnc5C)cc4)cc3)cc2)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(N(C)C)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C41H43N5O7.C40H41N5O7.C40H45N3O7/c1-3-4-5-6-7-24-52-36-22-14-33(15-23-36)41(51)53-37-20-10-31(11-21-37)26-45(27-39(48)49)40(50)32-12-16-34(17-13-32)44-38(47)25-30-8-18-35(19-9-30)46-29(2)42-28-43-46;1-2-3-4-5-6-25-51-35-21-13-32(14-22-35)40(50)52-36-19-9-30(10-20-36)27-44(28-38(47)48)39(49)31-11-15-33(16-12-31)42-37(46)26-29-7-17-34(18-8-29)45-24-23-41-43-45;1-4-5-6-7-8-25-49-35-23-15-32(16-24-35)40(48)50-36-21-11-30(12-22-36)27-43(28-38(45)46)39(47)31-13-17-33(18-14-31)41-37(44)26-29-9-19-34(20-10-29)42(2)3/h8-23,28H,3-7,24-27H2,1-2H3,(H,44,47)(H,48,49);7-24H,2-6,25-28H2,1H3,(H,42,46)(H,47,48);9-24H,4-8,25-28H2,1-3H3,(H,41,44)(H,45,46)
• InChIKey: LQKWCADTBCOTAN-UHFFFAOYSA-N
• XLogP: 21.03
• TPSA: 431.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 54
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2101.43
LogP ≤ 5	21.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

The IUPAC name of 2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (CID 159426575) is 2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

The canonical SMILES for 2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(-n5ccnn5)cc4)cc3)cc2)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(-n5ncnc5C)cc4)cc3)cc2)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(N(C)C)cc4)cc3)cc2)cc1.

What is the InChIKey of 2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

The InChIKey is LQKWCADTBCOTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N5O7.C40H41N5O7.C40H45N3O7/c1-3-4-5-6-7-24-52-36-22-14-33(15-23-36)41(51)53-37-20-10-31(11-21-37)26-45(27-39(48)49)40(50)32-12-16-34(17-13-32)44-38(47)25-30-8-18-35(19-9-30)46-29(2)42-28-43-46;1-2-3-4-5-6-25-51-35-21-13-32(14-22-35)40(50)52-36-19-9-30(10-20-36)27-44(28-38(47)48)39(49)31-11-15-33(16-12-31)42-37(46)26-29-7-17-34(18-8-29)45-24-23-41-43-45;1-4-5-6-7-8-25-49-35-23-15-32(16-24-35)40(48)50-36-21-11-30(12-22-36)27-43(28-38(45)46)39(47)31-13-17-33(18-14-31)41-37(44)26-29-9-19-34(20-10-29)42(2)3/h8-23,28H,3-7,24-27H2,1-2H3,(H,44,47)(H,48,49);7-24H,2-6,25-28H2,1H3,(H,42,46)(H,47,48);9-24H,4-8,25-28H2,1-3H3,(H,41,44)(H,45,46).

What are the key properties of 2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?

2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid has a molecular weight of 2101.43 g/mol, XLogP of 21.03, 54 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 159426575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159426575 — identifiers, structure, computed properties (public domain)

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