methyl 4-[[2-aminoethyl-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carbonyl]amino]methyl]benzoate

C36H37ClN6O3 — CID 91300773

About methyl 4-[[2-aminoethyl-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carbonyl]amino]methyl]benzoate

methyl 4-[[2-aminoethyl-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carbonyl]amino]methyl]benzoate (PubChem CID 91300773) has the molecular formula C36H37ClN6O3 and a molecular weight of 637.18 g/mol. Its IUPAC name is methyl 4-[[2-aminoethyl-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carbonyl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-aminoethyl-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carbonyl]amino]methyl]benzoate
• PubChem CID: 91300773
• Molecular Formula: C36H37ClN6O3
• Molecular Weight: 637.18 g/mol
• Exact Mass: 636.26
• IUPAC Name: methyl 4-[[2-aminoethyl-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carbonyl]amino]methyl]benzoate
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCN)Cc4ccc(C(=O)OC)cc4)ccc3n2CCc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C36H37ClN6O3/c1-46-36(45)28-11-4-26(5-12-28)23-42(21-19-38)35(44)29-13-16-32-31(22-29)41-33(17-8-24-2-9-27(10-3-24)34(39)40)43(32)20-18-25-6-14-30(37)15-7-25/h2-7,9-16,22H,8,17-21,23,38H2,1H3,(H3,39,40)
• InChIKey: BFHSHIZEYRLXGZ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 140.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.18
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
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 methyl 4-[[2-aminoethyl-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carbonyl]amino]methyl]benzoate?

The IUPAC name of methyl 4-[[2-aminoethyl-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carbonyl]amino]methyl]benzoate (CID 91300773) is methyl 4-[[2-aminoethyl-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carbonyl]amino]methyl]benzoate.

What is the SMILES notation for methyl 4-[[2-aminoethyl-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carbonyl]amino]methyl]benzoate?

The canonical SMILES for methyl 4-[[2-aminoethyl-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carbonyl]amino]methyl]benzoate is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCN)Cc4ccc(C(=O)OC)cc4)ccc3n2CCc2ccc(Cl)cc2)cc1.

What is the InChIKey of methyl 4-[[2-aminoethyl-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carbonyl]amino]methyl]benzoate?

The InChIKey is BFHSHIZEYRLXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClN6O3/c1-46-36(45)28-11-4-26(5-12-28)23-42(21-19-38)35(44)29-13-16-32-31(22-29)41-33(17-8-24-2-9-27(10-3-24)34(39)40)43(32)20-18-25-6-14-30(37)15-7-25/h2-7,9-16,22H,8,17-21,23,38H2,1H3,(H3,39,40).

What are the key properties of methyl 4-[[2-aminoethyl-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carbonyl]amino]methyl]benzoate?

methyl 4-[[2-aminoethyl-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carbonyl]amino]methyl]benzoate has a molecular weight of 637.18 g/mol, XLogP of 5.39, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-aminoethyl-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 91300773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).