ethyl 2-[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropoxy]acetate

C28H36N6O4 — CID 70085535

About ethyl 2-[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropoxy]acetate

ethyl 2-[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropoxy]acetate (PubChem CID 70085535) has the molecular formula C28H36N6O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropoxy]acetate
• PubChem CID: 70085535
• Molecular Formula: C28H36N6O4
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.28
• IUPAC Name: ethyl 2-[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropoxy]acetate
• SMILES: [H]/N=C(\N)c1ccc(NCc2nc3c(C)c(C(C)(COCC(=O)OCC)C(=O)N4CCCC4)ccc3[nH]2)cc1
• InChI: InChI=1S/C28H36N6O4/c1-4-38-24(35)16-37-17-28(3,27(36)34-13-5-6-14-34)21-11-12-22-25(18(21)2)33-23(32-22)15-31-20-9-7-19(8-10-20)26(29)30/h7-12,31H,4-6,13-17H2,1-3H3,(H3,29,30)(H,32,33)
• InChIKey: ATUQDRNOMAURAX-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 146.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	3.23
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-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropoxy]acetate?

The IUPAC name of ethyl 2-[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropoxy]acetate (CID 70085535) is ethyl 2-[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropoxy]acetate.

What is the SMILES notation for ethyl 2-[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropoxy]acetate?

The canonical SMILES for ethyl 2-[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropoxy]acetate is [H]/N=C(\N)c1ccc(NCc2nc3c(C)c(C(C)(COCC(=O)OCC)C(=O)N4CCCC4)ccc3[nH]2)cc1.

What is the InChIKey of ethyl 2-[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropoxy]acetate?

The InChIKey is ATUQDRNOMAURAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O4/c1-4-38-24(35)16-37-17-28(3,27(36)34-13-5-6-14-34)21-11-12-22-25(18(21)2)33-23(32-22)15-31-20-9-7-19(8-10-20)26(29)30/h7-12,31H,4-6,13-17H2,1-3H3,(H3,29,30)(H,32,33).

What are the key properties of ethyl 2-[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropoxy]acetate?

ethyl 2-[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropoxy]acetate has a molecular weight of 520.63 g/mol, XLogP of 3.23, 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-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropoxy]acetate is sourced from PubChem (CID 70085535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).