3-[[carboxymethyl-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-1,3-dihydro-2-benzofuran-1-yl]acetyl]amino]methyl]benzoic acid

C28H26N4O8 — CID 134537853

About 3-[[carboxymethyl-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-1,3-dihydro-2-benzofuran-1-yl]acetyl]amino]methyl]benzoic acid

3-[[carboxymethyl-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-1,3-dihydro-2-benzofuran-1-yl]acetyl]amino]methyl]benzoic acid (PubChem CID 134537853) has the molecular formula C28H26N4O8 and a molecular weight of 546.54 g/mol. Its IUPAC name is 3-[[carboxymethyl-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-1,3-dihydro-2-benzofuran-1-yl]acetyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[carboxymethyl-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-1,3-dihydro-2-benzofuran-1-yl]acetyl]amino]methyl]benzoic acid
• PubChem CID: 134537853
• Molecular Formula: C28H26N4O8
• Molecular Weight: 546.54 g/mol
• Exact Mass: 546.18
• IUPAC Name: 3-[[carboxymethyl-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-1,3-dihydro-2-benzofuran-1-yl]acetyl]amino]methyl]benzoic acid
• SMILES: NC(N)=Nc1ccc(C(=O)Oc2ccc3c(c2)COC3CC(=O)N(CC(=O)O)Cc2cccc(C(=O)O)c2)cc1
• InChI: InChI=1S/C28H26N4O8/c29-28(30)31-20-6-4-17(5-7-20)27(38)40-21-8-9-22-19(11-21)15-39-23(22)12-24(33)32(14-25(34)35)13-16-2-1-3-18(10-16)26(36)37/h1-11,23H,12-15H2,(H,34,35)(H,36,37)(H4,29,30,31)
• InChIKey: NSECWWJDXVOQRR-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 194.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.54
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-1,3-dihydro-2-benzofuran-1-yl]acetyl]amino]methyl]benzoic acid?

The IUPAC name of 3-[[carboxymethyl-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-1,3-dihydro-2-benzofuran-1-yl]acetyl]amino]methyl]benzoic acid (CID 134537853) is 3-[[carboxymethyl-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-1,3-dihydro-2-benzofuran-1-yl]acetyl]amino]methyl]benzoic acid.

What is the SMILES notation for 3-[[carboxymethyl-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-1,3-dihydro-2-benzofuran-1-yl]acetyl]amino]methyl]benzoic acid?

The canonical SMILES for 3-[[carboxymethyl-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-1,3-dihydro-2-benzofuran-1-yl]acetyl]amino]methyl]benzoic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc3c(c2)COC3CC(=O)N(CC(=O)O)Cc2cccc(C(=O)O)c2)cc1.

What is the InChIKey of 3-[[carboxymethyl-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-1,3-dihydro-2-benzofuran-1-yl]acetyl]amino]methyl]benzoic acid?

The InChIKey is NSECWWJDXVOQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O8/c29-28(30)31-20-6-4-17(5-7-20)27(38)40-21-8-9-22-19(11-21)15-39-23(22)12-24(33)32(14-25(34)35)13-16-2-1-3-18(10-16)26(36)37/h1-11,23H,12-15H2,(H,34,35)(H,36,37)(H4,29,30,31).

What are the key properties of 3-[[carboxymethyl-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-1,3-dihydro-2-benzofuran-1-yl]acetyl]amino]methyl]benzoic acid?

3-[[carboxymethyl-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-1,3-dihydro-2-benzofuran-1-yl]acetyl]amino]methyl]benzoic acid has a molecular weight of 546.54 g/mol, XLogP of 2.58, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[carboxymethyl-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-1,3-dihydro-2-benzofuran-1-yl]acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 134537853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).