N-[2-[2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]benzimidazol-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]acetamide

C27H28N8O3S — CID 54088876

About N-[2-[2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]benzimidazol-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]acetamide

N-[2-[2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]benzimidazol-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]acetamide (PubChem CID 54088876) has the molecular formula C27H28N8O3S and a molecular weight of 544.64 g/mol. Its IUPAC name is N-[2-[2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]benzimidazol-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]benzimidazol-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]acetamide
• PubChem CID: 54088876
• Molecular Formula: C27H28N8O3S
• Molecular Weight: 544.64 g/mol
• Exact Mass: 544.20
• IUPAC Name: N-[2-[2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]benzimidazol-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]acetamide
• SMILES: [H]/N=C(\N)c1ccc2nc(Cc3nc4ccccc4n3CCNC(=O)CNS(=O)(=O)c3ccc(C)cc3)[nH]c2c1
• InChI: InChI=1S/C27H28N8O3S/c1-17-6-9-19(10-7-17)39(37,38)31-16-26(36)30-12-13-35-23-5-3-2-4-21(23)34-25(35)15-24-32-20-11-8-18(27(28)29)14-22(20)33-24/h2-11,14,31H,12-13,15-16H2,1H3,(H3,28,29)(H,30,36)(H,32,33)
• InChIKey: MSLNTDZKTPFYGV-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 171.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.64
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]benzimidazol-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]acetamide?

The IUPAC name of N-[2-[2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]benzimidazol-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]acetamide (CID 54088876) is N-[2-[2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]benzimidazol-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]acetamide.

What is the SMILES notation for N-[2-[2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]benzimidazol-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]acetamide?

The canonical SMILES for N-[2-[2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]benzimidazol-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]acetamide is [H]/N=C(\N)c1ccc2nc(Cc3nc4ccccc4n3CCNC(=O)CNS(=O)(=O)c3ccc(C)cc3)[nH]c2c1.

What is the InChIKey of N-[2-[2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]benzimidazol-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]acetamide?

The InChIKey is MSLNTDZKTPFYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O3S/c1-17-6-9-19(10-7-17)39(37,38)31-16-26(36)30-12-13-35-23-5-3-2-4-21(23)34-25(35)15-24-32-20-11-8-18(27(28)29)14-22(20)33-24/h2-11,14,31H,12-13,15-16H2,1H3,(H3,28,29)(H,30,36)(H,32,33).

What are the key properties of N-[2-[2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]benzimidazol-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]acetamide?

N-[2-[2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]benzimidazol-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]acetamide has a molecular weight of 544.64 g/mol, XLogP of 2.19, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]benzimidazol-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]acetamide is sourced from PubChem (CID 54088876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).