benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate

C29H32N6O6 — CID 155540142

About benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate

benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate (PubChem CID 155540142) has the molecular formula C29H32N6O6 and a molecular weight of 560.61 g/mol. Its IUPAC name is benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate
• PubChem CID: 155540142
• Molecular Formula: C29H32N6O6
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.24
• IUPAC Name: benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate
• SMILES: COCCCOc1cc(C(N)=O)cc2nc(NC(=O)c3ccccn3)n(CCCNC(=O)OCc3ccccc3)c12
• InChI: InChI=1S/C29H32N6O6/c1-39-15-8-16-40-24-18-21(26(30)36)17-23-25(24)35(28(33-23)34-27(37)22-11-5-6-12-31-22)14-7-13-32-29(38)41-19-20-9-3-2-4-10-20/h2-6,9-12,17-18H,7-8,13-16,19H2,1H3,(H2,30,36)(H,32,38)(H,33,34,37)
• InChIKey: OZZHQBAJXQKFQO-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 159.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate?

The IUPAC name of benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate (CID 155540142) is benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate.

What is the SMILES notation for benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate?

The canonical SMILES for benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate is COCCCOc1cc(C(N)=O)cc2nc(NC(=O)c3ccccn3)n(CCCNC(=O)OCc3ccccc3)c12.

What is the InChIKey of benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate?

The InChIKey is OZZHQBAJXQKFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O6/c1-39-15-8-16-40-24-18-21(26(30)36)17-23-25(24)35(28(33-23)34-27(37)22-11-5-6-12-31-22)14-7-13-32-29(38)41-19-20-9-3-2-4-10-20/h2-6,9-12,17-18H,7-8,13-16,19H2,1H3,(H2,30,36)(H,32,38)(H,33,34,37).

What are the key properties of benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate?

benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate has a molecular weight of 560.61 g/mol, XLogP of 3.51, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-[5-carbamoyl-7-(3-methoxypropoxy)-2-(pyridine-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate is sourced from PubChem (CID 155540142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).