ethyl 3-[[2-[[4-(N'-heptanoylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

C34H41N7O4 — CID 89254323

About ethyl 3-[[2-[[4-(N'-heptanoylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

ethyl 3-[[2-[[4-(N'-heptanoylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (PubChem CID 89254323) has the molecular formula C34H41N7O4 and a molecular weight of 611.75 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-(N'-heptanoylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[[4-(N'-heptanoylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• PubChem CID: 89254323
• Molecular Formula: C34H41N7O4
• Molecular Weight: 611.75 g/mol
• Exact Mass: 611.32
• IUPAC Name: ethyl 3-[[2-[[4-(N'-heptanoylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
• SMILES: CCCCCCC(=O)/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
• InChI: InChI=1S/C34H41N7O4/c1-4-6-7-8-12-31(42)39-33(35)24-13-16-26(17-14-24)37-23-30-38-27-22-25(15-18-28(27)40(30)3)34(44)41(21-19-32(43)45-5-2)29-11-9-10-20-36-29/h9-11,13-18,20,22,37H,4-8,12,19,21,23H2,1-3H3,(H2,35,39,42)
• InChIKey: ZPWIFPZEGZNSBZ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 144.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.75
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[4-(N'-heptanoylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The IUPAC name of ethyl 3-[[2-[[4-(N'-heptanoylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate (CID 89254323) is ethyl 3-[[2-[[4-(N'-heptanoylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate.

What is the SMILES notation for ethyl 3-[[2-[[4-(N'-heptanoylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The canonical SMILES for ethyl 3-[[2-[[4-(N'-heptanoylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is CCCCCCC(=O)/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1.

What is the InChIKey of ethyl 3-[[2-[[4-(N'-heptanoylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

The InChIKey is ZPWIFPZEGZNSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O4/c1-4-6-7-8-12-31(42)39-33(35)24-13-16-26(17-14-24)37-23-30-38-27-22-25(15-18-28(27)40(30)3)34(44)41(21-19-32(43)45-5-2)29-11-9-10-20-36-29/h9-11,13-18,20,22,37H,4-8,12,19,21,23H2,1-3H3,(H2,35,39,42).

What are the key properties of ethyl 3-[[2-[[4-(N'-heptanoylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate?

ethyl 3-[[2-[[4-(N'-heptanoylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate has a molecular weight of 611.75 g/mol, XLogP of 5.38, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[[4-(N'-heptanoylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 89254323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).