methyl 3-[[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]carbamoylamino]benzoate

C32H35N7O4 — CID 10167140

About methyl 3-[[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]carbamoylamino]benzoate

methyl 3-[[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]carbamoylamino]benzoate (PubChem CID 10167140) has the molecular formula C32H35N7O4 and a molecular weight of 581.68 g/mol. Its IUPAC name is methyl 3-[[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]carbamoylamino]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]carbamoylamino]benzoate
• PubChem CID: 10167140
• Molecular Formula: C32H35N7O4
• Molecular Weight: 581.68 g/mol
• Exact Mass: 581.28
• IUPAC Name: methyl 3-[[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]carbamoylamino]benzoate
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N4CCC(NC(=O)Nc5cccc(C(=O)OC)c5)CC4)ccc3n2C)cc1
• InChI: InChI=1S/C32H35N7O4/c1-38-27-12-11-22(19-26(27)37-28(38)13-8-20-6-9-21(10-7-20)29(33)34)30(40)39-16-14-24(15-17-39)35-32(42)36-25-5-3-4-23(18-25)31(41)43-2/h3-7,9-12,18-19,24H,8,13-17H2,1-2H3,(H3,33,34)(H2,35,36,42)
• InChIKey: TUXJSQXLIXYJRX-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 155.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.68
LogP ≤ 5	3.86
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'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]carbamoylamino]benzoate?

The IUPAC name of methyl 3-[[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]carbamoylamino]benzoate (CID 10167140) is methyl 3-[[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]carbamoylamino]benzoate.

What is the SMILES notation for methyl 3-[[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]carbamoylamino]benzoate?

The canonical SMILES for methyl 3-[[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]carbamoylamino]benzoate is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N4CCC(NC(=O)Nc5cccc(C(=O)OC)c5)CC4)ccc3n2C)cc1.

What is the InChIKey of methyl 3-[[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]carbamoylamino]benzoate?

The InChIKey is TUXJSQXLIXYJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O4/c1-38-27-12-11-22(19-26(27)37-28(38)13-8-20-6-9-21(10-7-20)29(33)34)30(40)39-16-14-24(15-17-39)35-32(42)36-25-5-3-4-23(18-25)31(41)43-2/h3-7,9-12,18-19,24H,8,13-17H2,1-2H3,(H3,33,34)(H2,35,36,42).

What are the key properties of methyl 3-[[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]carbamoylamino]benzoate?

methyl 3-[[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]carbamoylamino]benzoate has a molecular weight of 581.68 g/mol, XLogP of 3.86, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]piperidin-4-yl]carbamoylamino]benzoate is sourced from PubChem (CID 10167140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).