2-[[4-(3-chloro-4-ethoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-octylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-propan-2-yloxybenzoyl)oxyphenyl]methyl]amino]acetic acid

C109H109ClN6O23 — CID 160630602

About 2-[[4-(3-chloro-4-ethoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-octylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-propan-2-yloxybenzoyl)oxyphenyl]methyl]amino]acetic acid

2-[[4-(3-chloro-4-ethoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-octylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-propan-2-yloxybenzoyl)oxyphenyl]methyl]amino]acetic acid (PubChem CID 160630602) has the molecular formula C109H109ClN6O23 and a molecular weight of 1906.54 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-ethoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-octylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-propan-2-yloxybenzoyl)oxyphenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-(3-chloro-4-ethoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-octylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-propan-2-yloxybenzoyl)oxyphenyl]methyl]amino]acetic acid
• PubChem CID: 160630602
• Molecular Formula: C109H109ClN6O23
• Molecular Weight: 1906.54 g/mol
• Exact Mass: 1904.72
• IUPAC Name: 2-[[4-(3-chloro-4-ethoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-octylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-propan-2-yloxybenzoyl)oxyphenyl]methyl]amino]acetic acid
• SMILES: CCCCCCCCc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(OC)cc4)cc3)cc2)cc1.CCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(OC)cc4)cc3)cc2)cc1Cl.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc(OC(C)C)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C40H44N2O7.C35H34N2O8.C34H31ClN2O8/c1-3-4-5-6-7-8-9-29-10-16-33(17-11-29)40(47)49-36-24-14-31(15-25-36)27-42(28-38(44)45)39(46)32-18-20-34(21-19-32)41-37(43)26-30-12-22-35(48-2)23-13-30;1-23(2)44-30-18-10-27(11-19-30)35(42)45-31-16-6-25(7-17-31)21-37(22-33(39)40)34(41)26-8-12-28(13-9-26)36-32(38)20-24-4-14-29(43-3)15-5-24;1-3-44-30-17-10-25(19-29(30)35)34(42)45-28-15-6-23(7-16-28)20-37(21-32(39)40)33(41)24-8-11-26(12-9-24)36-31(38)18-22-4-13-27(43-2)14-5-22/h10-25H,3-9,26-28H2,1-2H3,(H,41,43)(H,44,45);4-19,23H,20-22H2,1-3H3,(H,36,38)(H,39,40);4-17,19H,3,18,20-21H2,1-2H3,(H,36,38)(H,39,40)
• InChIKey: RHWJYXATQXCWTJ-UHFFFAOYSA-N
• XLogP: 19.21
• TPSA: 385.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 44
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1906.54
LogP ≤ 5	19.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'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-(3-chloro-4-ethoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-octylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-propan-2-yloxybenzoyl)oxyphenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[[4-(3-chloro-4-ethoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-octylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-propan-2-yloxybenzoyl)oxyphenyl]methyl]amino]acetic acid (CID 160630602) is 2-[[4-(3-chloro-4-ethoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-octylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-propan-2-yloxybenzoyl)oxyphenyl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-(3-chloro-4-ethoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-octylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-propan-2-yloxybenzoyl)oxyphenyl]methyl]amino]acetic acid?

The canonical SMILES for 2-[[4-(3-chloro-4-ethoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-octylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-propan-2-yloxybenzoyl)oxyphenyl]methyl]amino]acetic acid is CCCCCCCCc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(OC)cc4)cc3)cc2)cc1.CCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(OC)cc4)cc3)cc2)cc1Cl.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(OC(=O)c4ccc(OC(C)C)cc4)cc3)cc2)cc1.

What is the InChIKey of 2-[[4-(3-chloro-4-ethoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-octylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-propan-2-yloxybenzoyl)oxyphenyl]methyl]amino]acetic acid?

The InChIKey is RHWJYXATQXCWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N2O7.C35H34N2O8.C34H31ClN2O8/c1-3-4-5-6-7-8-9-29-10-16-33(17-11-29)40(47)49-36-24-14-31(15-25-36)27-42(28-38(44)45)39(46)32-18-20-34(21-19-32)41-37(43)26-30-12-22-35(48-2)23-13-30;1-23(2)44-30-18-10-27(11-19-30)35(42)45-31-16-6-25(7-17-31)21-37(22-33(39)40)34(41)26-8-12-28(13-9-26)36-32(38)20-24-4-14-29(43-3)15-5-24;1-3-44-30-17-10-25(19-29(30)35)34(42)45-28-15-6-23(7-16-28)20-37(21-32(39)40)33(41)24-8-11-26(12-9-24)36-31(38)18-22-4-13-27(43-2)14-5-22/h10-25H,3-9,26-28H2,1-2H3,(H,41,43)(H,44,45);4-19,23H,20-22H2,1-3H3,(H,36,38)(H,39,40);4-17,19H,3,18,20-21H2,1-2H3,(H,36,38)(H,39,40).

What are the key properties of 2-[[4-(3-chloro-4-ethoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-octylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-propan-2-yloxybenzoyl)oxyphenyl]methyl]amino]acetic acid?

2-[[4-(3-chloro-4-ethoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-octylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-propan-2-yloxybenzoyl)oxyphenyl]methyl]amino]acetic acid has a molecular weight of 1906.54 g/mol, XLogP of 19.21, 44 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3-chloro-4-ethoxybenzoyl)oxyphenyl]methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-octylbenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-(4-propan-2-yloxybenzoyl)oxyphenyl]methyl]amino]acetic acid is sourced from PubChem (CID 160630602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).