3-[[carboxymethyl-[3-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzofuran-3-yl]-2-oxopropyl]amino]methyl]benzoic acid

C29H26N4O8 — CID 134502121

About 3-[[carboxymethyl-[3-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzofuran-3-yl]-2-oxopropyl]amino]methyl]benzoic acid

3-[[carboxymethyl-[3-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzofuran-3-yl]-2-oxopropyl]amino]methyl]benzoic acid (PubChem CID 134502121) has the molecular formula C29H26N4O8 and a molecular weight of 558.55 g/mol. Its IUPAC name is 3-[[carboxymethyl-[3-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzofuran-3-yl]-2-oxopropyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[carboxymethyl-[3-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzofuran-3-yl]-2-oxopropyl]amino]methyl]benzoic acid
• PubChem CID: 134502121
• Molecular Formula: C29H26N4O8
• Molecular Weight: 558.55 g/mol
• Exact Mass: 558.18
• IUPAC Name: 3-[[carboxymethyl-[3-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzofuran-3-yl]-2-oxopropyl]amino]methyl]benzoic acid
• SMILES: NC(N)=Nc1ccc(C(=O)Oc2ccc3c(CC(=O)CN(CC(=O)O)Cc4cccc(C(=O)O)c4)coc3c2)cc1
• InChI: InChI=1S/C29H26N4O8/c30-29(31)32-21-6-4-18(5-7-21)28(39)41-23-8-9-24-20(16-40-25(24)12-23)11-22(34)14-33(15-26(35)36)13-17-2-1-3-19(10-17)27(37)38/h1-10,12,16H,11,13-15H2,(H,35,36)(H,37,38)(H4,30,31,32)
• InChIKey: WKXPHWHCIQPASI-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 198.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.55
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[carboxymethyl-[3-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzofuran-3-yl]-2-oxopropyl]amino]methyl]benzoic acid?

The IUPAC name of 3-[[carboxymethyl-[3-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzofuran-3-yl]-2-oxopropyl]amino]methyl]benzoic acid (CID 134502121) is 3-[[carboxymethyl-[3-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzofuran-3-yl]-2-oxopropyl]amino]methyl]benzoic acid.

What is the SMILES notation for 3-[[carboxymethyl-[3-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzofuran-3-yl]-2-oxopropyl]amino]methyl]benzoic acid?

The canonical SMILES for 3-[[carboxymethyl-[3-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzofuran-3-yl]-2-oxopropyl]amino]methyl]benzoic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc3c(CC(=O)CN(CC(=O)O)Cc4cccc(C(=O)O)c4)coc3c2)cc1.

What is the InChIKey of 3-[[carboxymethyl-[3-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzofuran-3-yl]-2-oxopropyl]amino]methyl]benzoic acid?

The InChIKey is WKXPHWHCIQPASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O8/c30-29(31)32-21-6-4-18(5-7-21)28(39)41-23-8-9-24-20(16-40-25(24)12-23)11-22(34)14-33(15-26(35)36)13-17-2-1-3-19(10-17)27(37)38/h1-10,12,16H,11,13-15H2,(H,35,36)(H,37,38)(H4,30,31,32).

What are the key properties of 3-[[carboxymethyl-[3-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzofuran-3-yl]-2-oxopropyl]amino]methyl]benzoic acid?

3-[[carboxymethyl-[3-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzofuran-3-yl]-2-oxopropyl]amino]methyl]benzoic acid has a molecular weight of 558.55 g/mol, XLogP of 2.95, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[carboxymethyl-[3-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1-benzofuran-3-yl]-2-oxopropyl]amino]methyl]benzoic acid is sourced from PubChem (CID 134502121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).