ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-[(4-carbamimidoylphenyl)methyl]amino]acetate

C30H33N7O3 — CID 15516404

About ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-[(4-carbamimidoylphenyl)methyl]amino]acetate

ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-[(4-carbamimidoylphenyl)methyl]amino]acetate (PubChem CID 15516404) has the molecular formula C30H33N7O3 and a molecular weight of 539.64 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-[(4-carbamimidoylphenyl)methyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-[(4-carbamimidoylphenyl)methyl]amino]acetate
• PubChem CID: 15516404
• Molecular Formula: C30H33N7O3
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.26
• IUPAC Name: ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-[(4-carbamimidoylphenyl)methyl]amino]acetate
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CC(=O)OCC)Cc4ccc(/C(N)=N/[H])cc4)ccc3n2C)cc1
• InChI: InChI=1S/C30H33N7O3/c1-3-40-27(38)18-37(17-20-6-11-22(12-7-20)29(33)34)30(39)23-13-14-25-24(16-23)35-26(36(25)2)15-8-19-4-9-21(10-5-19)28(31)32/h4-7,9-14,16H,3,8,15,17-18H2,1-2H3,(H3,31,32)(H3,33,34)
• InChIKey: OLWCWUPFYPIJNE-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 164.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	3.13
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 ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-[(4-carbamimidoylphenyl)methyl]amino]acetate?

The IUPAC name of ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-[(4-carbamimidoylphenyl)methyl]amino]acetate (CID 15516404) is ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-[(4-carbamimidoylphenyl)methyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-[(4-carbamimidoylphenyl)methyl]amino]acetate?

The canonical SMILES for ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-[(4-carbamimidoylphenyl)methyl]amino]acetate is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CC(=O)OCC)Cc4ccc(/C(N)=N/[H])cc4)ccc3n2C)cc1.

What is the InChIKey of ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-[(4-carbamimidoylphenyl)methyl]amino]acetate?

The InChIKey is OLWCWUPFYPIJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O3/c1-3-40-27(38)18-37(17-20-6-11-22(12-7-20)29(33)34)30(39)23-13-14-25-24(16-23)35-26(36(25)2)15-8-19-4-9-21(10-5-19)28(31)32/h4-7,9-14,16H,3,8,15,17-18H2,1-2H3,(H3,31,32)(H3,33,34).

What are the key properties of ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-[(4-carbamimidoylphenyl)methyl]amino]acetate?

ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-[(4-carbamimidoylphenyl)methyl]amino]acetate has a molecular weight of 539.64 g/mol, XLogP of 3.13, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-[(4-carbamimidoylphenyl)methyl]amino]acetate is sourced from PubChem (CID 15516404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).