Benzyl N-[3-[5-carbamoyl-7-methoxy-2-(quinoline-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate

C₃₀H₂₈N₆O₅ — CID 155561476

About Benzyl N-[3-[5-carbamoyl-7-methoxy-2-(quinoline-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate

Benzyl N-[3-[5-carbamoyl-7-methoxy-2-(quinoline-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate (PubChem CID 155561476) has the molecular formula C₃₀H₂₈N₆O₅ and a molecular weight of 552.59 g/mol. Its IUPAC name is benzyl N-[3-[5-carbamoyl-7-methoxy-2-(quinoline-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate.

Molecular Properties

• Compound Name: Benzyl N-[3-[5-carbamoyl-7-methoxy-2-(quinoline-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate
• PubChem CID: 155561476
• Molecular Formula: C₃₀H₂₈N₆O₅
• Molecular Weight: 552.59 g/mol
• Exact Mass: 552.21
• IUPAC Name: benzyl N-[3-[5-carbamoyl-7-methoxy-2-(quinoline-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate
• SMILES: COc1cc(C(N)=O)cc2nc(NC(=O)c3ccc4ccccc4n3)n(CCCNC(=O)OCc3ccccc3)c12
• InChI: InChI=1S/C30H28N6O5/c1-40-25-17-21(27(31)37)16-24-26(25)36(15-7-14-32-30(39)41-18-19-8-3-2-4-9-19)29(34-24)35-28(38)23-13-12-20-10-5-6-11-22(20)33-23/h2-6,8-13,16-17H,7,14-15,18H2,1H3,(H2,31,37)(H,32,39)(H,34,35,38)
• InChIKey: MMSWZBRAWODTFT-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 150.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.59
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-methoxy-2-(quinoline-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate?

The IUPAC name of Benzyl N-[3-[5-carbamoyl-7-methoxy-2-(quinoline-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate (CID 155561476) is benzyl N-[3-[5-carbamoyl-7-methoxy-2-(quinoline-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate.

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

The canonical SMILES for Benzyl N-[3-[5-carbamoyl-7-methoxy-2-(quinoline-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate is COc1cc(C(N)=O)cc2nc(NC(=O)c3ccc4ccccc4n3)n(CCCNC(=O)OCc3ccccc3)c12.

What is the InChIKey of Benzyl N-[3-[5-carbamoyl-7-methoxy-2-(quinoline-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate?

The InChIKey is MMSWZBRAWODTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O5/c1-40-25-17-21(27(31)37)16-24-26(25)36(15-7-14-32-30(39)41-18-19-8-3-2-4-9-19)29(34-24)35-28(38)23-13-12-20-10-5-6-11-22(20)33-23/h2-6,8-13,16-17H,7,14-15,18H2,1H3,(H2,31,37)(H,32,39)(H,34,35,38).

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

Benzyl N-[3-[5-carbamoyl-7-methoxy-2-(quinoline-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate has a molecular weight of 552.59 g/mol, XLogP of 4.26, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl N-[3-[5-carbamoyl-7-methoxy-2-(quinoline-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate is sourced from PubChem (CID 155561476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155561476 — identifiers, structure, computed properties (public domain)

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