2-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxyphenyl)-2-sulfamoylbenzoyl]-(2-phosphonoethyl)amino]ethylphosphonic acid

C25H28N6O11P2S — CID 137068006

About 2-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxyphenyl)-2-sulfamoylbenzoyl]-(2-phosphonoethyl)amino]ethylphosphonic acid

2-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxyphenyl)-2-sulfamoylbenzoyl]-(2-phosphonoethyl)amino]ethylphosphonic acid (PubChem CID 137068006) has the molecular formula C25H28N6O11P2S and a molecular weight of 682.55 g/mol. Its IUPAC name is 2-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxyphenyl)-2-sulfamoylbenzoyl]-(2-phosphonoethyl)amino]ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxyphenyl)-2-sulfamoylbenzoyl]-(2-phosphonoethyl)amino]ethylphosphonic acid
• PubChem CID: 137068006
• Molecular Formula: C25H28N6O11P2S
• Molecular Weight: 682.55 g/mol
• Exact Mass: 682.10
• IUPAC Name: 2-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxyphenyl)-2-sulfamoylbenzoyl]-(2-phosphonoethyl)amino]ethylphosphonic acid
• SMILES: [H]/N=C(\N)c1ccc2nc(-c3cc(C(=O)N(CCP(=O)(O)O)CCP(=O)(O)O)c(S(N)(=O)=O)c(-c4ccccc4O)c3O)[nH]c2c1
• InChI: InChI=1S/C25H28N6O11P2S/c26-23(27)13-5-6-17-18(11-13)30-24(29-17)15-12-16(25(34)31(7-9-43(35,36)37)8-10-44(38,39)40)22(45(28,41)42)20(21(15)33)14-3-1-2-4-19(14)32/h1-6,11-12,32-33H,7-10H2,(H3,26,27)(H,29,30)(H2,28,41,42)(H2,35,36,37)(H2,38,39,40)
• InChIKey: XGJCSCSQDGKQHQ-UHFFFAOYSA-N
• XLogP: 1.04
• TPSA: 314.54 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.55
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxyphenyl)-2-sulfamoylbenzoyl]-(2-phosphonoethyl)amino]ethylphosphonic acid?

The IUPAC name of 2-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxyphenyl)-2-sulfamoylbenzoyl]-(2-phosphonoethyl)amino]ethylphosphonic acid (CID 137068006) is 2-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxyphenyl)-2-sulfamoylbenzoyl]-(2-phosphonoethyl)amino]ethylphosphonic acid.

What is the SMILES notation for 2-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxyphenyl)-2-sulfamoylbenzoyl]-(2-phosphonoethyl)amino]ethylphosphonic acid?

The canonical SMILES for 2-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxyphenyl)-2-sulfamoylbenzoyl]-(2-phosphonoethyl)amino]ethylphosphonic acid is [H]/N=C(\N)c1ccc2nc(-c3cc(C(=O)N(CCP(=O)(O)O)CCP(=O)(O)O)c(S(N)(=O)=O)c(-c4ccccc4O)c3O)[nH]c2c1.

What is the InChIKey of 2-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxyphenyl)-2-sulfamoylbenzoyl]-(2-phosphonoethyl)amino]ethylphosphonic acid?

The InChIKey is XGJCSCSQDGKQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O11P2S/c26-23(27)13-5-6-17-18(11-13)30-24(29-17)15-12-16(25(34)31(7-9-43(35,36)37)8-10-44(38,39)40)22(45(28,41)42)20(21(15)33)14-3-1-2-4-19(14)32/h1-6,11-12,32-33H,7-10H2,(H3,26,27)(H,29,30)(H2,28,41,42)(H2,35,36,37)(H2,38,39,40).

What are the key properties of 2-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxyphenyl)-2-sulfamoylbenzoyl]-(2-phosphonoethyl)amino]ethylphosphonic acid?

2-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxyphenyl)-2-sulfamoylbenzoyl]-(2-phosphonoethyl)amino]ethylphosphonic acid has a molecular weight of 682.55 g/mol, XLogP of 1.04, 11 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxy-3-(2-hydroxyphenyl)-2-sulfamoylbenzoyl]-(2-phosphonoethyl)amino]ethylphosphonic acid is sourced from PubChem (CID 137068006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).