bis(2-[[4-(1-benzofuran-7-carbonylamino)benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid);2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[(4-methylsulfanylbenzoyl)amino]benzoyl]amino]acetic acid

C116H116N6O23S — CID 159611136

About bis(2-[[4-(1-benzofuran-7-carbonylamino)benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid);2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[(4-methylsulfanylbenzoyl)amino]benzoyl]amino]acetic acid

bis(2-[[4-(1-benzofuran-7-carbonylamino)benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid);2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[(4-methylsulfanylbenzoyl)amino]benzoyl]amino]acetic acid (PubChem CID 159611136) has the molecular formula C116H116N6O23S and a molecular weight of 1994.29 g/mol. Its IUPAC name is bis(2-[[4-(1-benzofuran-7-carbonylamino)benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid);2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[(4-methylsulfanylbenzoyl)amino]benzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: bis(2-[[4-(1-benzofuran-7-carbonylamino)benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid);2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[(4-methylsulfanylbenzoyl)amino]benzoyl]amino]acetic acid
• PubChem CID: 159611136
• Molecular Formula: C116H116N6O23S
• Molecular Weight: 1994.29 g/mol
• Exact Mass: 1992.78
• IUPAC Name: bis(2-[[4-(1-benzofuran-7-carbonylamino)benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid);2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[(4-methylsulfanylbenzoyl)amino]benzoyl]amino]acetic acid
• SMILES: CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)c4ccc(SC)cc4)cc3)cc2)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)c4cccc5ccoc45)cc3)cc2)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)c4cccc5ccoc45)cc3)cc2)cc1
• InChI: InChI=1S/2C39H38N2O8.C38H40N2O7S/c2*1-2-3-4-5-6-23-47-32-20-14-30(15-21-32)39(46)49-33-18-10-27(11-19-33)25-41(26-35(42)43)38(45)29-12-16-31(17-13-29)40-37(44)34-9-7-8-28-22-24-48-36(28)34;1-3-4-5-6-7-24-46-32-20-12-30(13-21-32)38(45)47-33-18-8-27(9-19-33)25-40(26-35(41)42)37(44)29-10-16-31(17-11-29)39-36(43)28-14-22-34(48-2)23-15-28/h2*7-22,24H,2-6,23,25-26H2,1H3,(H,40,44)(H,42,43);8-23H,3-7,24-26H2,1-2H3,(H,39,43)(H,41,42)
• InChIKey: MMRYLCFBRHZSKP-UHFFFAOYSA-N
• XLogP: 23.92
• TPSA: 393.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 49
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1994.29
LogP ≤ 5	23.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

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 bis(2-[[4-(1-benzofuran-7-carbonylamino)benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid);2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[(4-methylsulfanylbenzoyl)amino]benzoyl]amino]acetic acid?

The IUPAC name of bis(2-[[4-(1-benzofuran-7-carbonylamino)benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid);2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[(4-methylsulfanylbenzoyl)amino]benzoyl]amino]acetic acid (CID 159611136) is bis(2-[[4-(1-benzofuran-7-carbonylamino)benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid);2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[(4-methylsulfanylbenzoyl)amino]benzoyl]amino]acetic acid.

What is the SMILES notation for bis(2-[[4-(1-benzofuran-7-carbonylamino)benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid);2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[(4-methylsulfanylbenzoyl)amino]benzoyl]amino]acetic acid?

The canonical SMILES for bis(2-[[4-(1-benzofuran-7-carbonylamino)benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid);2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[(4-methylsulfanylbenzoyl)amino]benzoyl]amino]acetic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)c4ccc(SC)cc4)cc3)cc2)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)c4cccc5ccoc45)cc3)cc2)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)c4cccc5ccoc45)cc3)cc2)cc1.

What is the InChIKey of bis(2-[[4-(1-benzofuran-7-carbonylamino)benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid);2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[(4-methylsulfanylbenzoyl)amino]benzoyl]amino]acetic acid?

The InChIKey is MMRYLCFBRHZSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C39H38N2O8.C38H40N2O7S/c2*1-2-3-4-5-6-23-47-32-20-14-30(15-21-32)39(46)49-33-18-10-27(11-19-33)25-41(26-35(42)43)38(45)29-12-16-31(17-13-29)40-37(44)34-9-7-8-28-22-24-48-36(28)34;1-3-4-5-6-7-24-46-32-20-12-30(13-21-32)38(45)47-33-18-8-27(9-19-33)25-40(26-35(41)42)37(44)29-10-16-31(17-11-29)39-36(43)28-14-22-34(48-2)23-15-28/h2*7-22,24H,2-6,23,25-26H2,1H3,(H,40,44)(H,42,43);8-23H,3-7,24-26H2,1-2H3,(H,39,43)(H,41,42).

What are the key properties of bis(2-[[4-(1-benzofuran-7-carbonylamino)benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid);2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[(4-methylsulfanylbenzoyl)amino]benzoyl]amino]acetic acid?

bis(2-[[4-(1-benzofuran-7-carbonylamino)benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid);2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[(4-methylsulfanylbenzoyl)amino]benzoyl]amino]acetic acid has a molecular weight of 1994.29 g/mol, XLogP of 23.92, 49 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[[4-(1-benzofuran-7-carbonylamino)benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid);2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[(4-methylsulfanylbenzoyl)amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 159611136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).