3-[3-(3-aminophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]propanoic acid

C23H21N5O3 — CID 135539010

About 3-[3-(3-aminophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]propanoic acid

3-[3-(3-aminophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]propanoic acid (PubChem CID 135539010) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 3-[3-(3-aminophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-(3-aminophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]propanoic acid
• PubChem CID: 135539010
• Molecular Formula: C23H21N5O3
• Molecular Weight: 415.45 g/mol
• Exact Mass: 415.16
• IUPAC Name: 3-[3-(3-aminophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]propanoic acid
• SMILES: [H]/N=C(\N)c1ccc2nc(-c3cc(CCC(=O)O)cc(-c4cccc(N)c4)c3O)[nH]c2c1
• InChI: InChI=1S/C23H21N5O3/c24-15-3-1-2-13(10-15)16-8-12(4-7-20(29)30)9-17(21(16)31)23-27-18-6-5-14(22(25)26)11-19(18)28-23/h1-3,5-6,8-11,31H,4,7,24H2,(H3,25,26)(H,27,28)(H,29,30)
• InChIKey: JKUTZMIMZPCLCI-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 162.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.45
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-aminophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]propanoic acid?

The IUPAC name of 3-[3-(3-aminophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]propanoic acid (CID 135539010) is 3-[3-(3-aminophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]propanoic acid.

What is the SMILES notation for 3-[3-(3-aminophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]propanoic acid?

The canonical SMILES for 3-[3-(3-aminophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]propanoic acid is [H]/N=C(\N)c1ccc2nc(-c3cc(CCC(=O)O)cc(-c4cccc(N)c4)c3O)[nH]c2c1.

What is the InChIKey of 3-[3-(3-aminophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]propanoic acid?

The InChIKey is JKUTZMIMZPCLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c24-15-3-1-2-13(10-15)16-8-12(4-7-20(29)30)9-17(21(16)31)23-27-18-6-5-14(22(25)26)11-19(18)28-23/h1-3,5-6,8-11,31H,4,7,24H2,(H3,25,26)(H,27,28)(H,29,30).

What are the key properties of 3-[3-(3-aminophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]propanoic acid?

3-[3-(3-aminophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]propanoic acid has a molecular weight of 415.45 g/mol, XLogP of 3.49, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-aminophenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]propanoic acid is sourced from PubChem (CID 135539010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).