Benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylpiperidine-4-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate

C₂₇H₃₄N₆O₅ — CID 155563036

About Benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylpiperidine-4-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate

Benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylpiperidine-4-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate (PubChem CID 155563036) has the molecular formula C₂₇H₃₄N₆O₅ and a molecular weight of 522.61 g/mol. Its IUPAC name is benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylpiperidine-4-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate.

Molecular Properties

• Compound Name: Benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylpiperidine-4-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate
• PubChem CID: 155563036
• Molecular Formula: C₂₇H₃₄N₆O₅
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.26
• IUPAC Name: benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylpiperidine-4-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate
• SMILES: COc1cc(C(N)=O)cc2nc(NC(=O)C3CCN(C)CC3)n(CCCNC(=O)OCc3ccccc3)c12
• InChI: InChI=1S/C27H34N6O5/c1-32-13-9-19(10-14-32)25(35)31-26-30-21-15-20(24(28)34)16-22(37-2)23(21)33(26)12-6-11-29-27(36)38-17-18-7-4-3-5-8-18/h3-5,7-8,15-16,19H,6,9-14,17H2,1-2H3,(H2,28,34)(H,29,36)(H,30,31,35)
• InChIKey: VMYMCXBXPGGXQF-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 140.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	2.74
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-[(1-methylpiperidine-4-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate?

The IUPAC name of Benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylpiperidine-4-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate (CID 155563036) is benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylpiperidine-4-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate.

What is the SMILES notation for Benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylpiperidine-4-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate?

The canonical SMILES for Benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylpiperidine-4-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate is COc1cc(C(N)=O)cc2nc(NC(=O)C3CCN(C)CC3)n(CCCNC(=O)OCc3ccccc3)c12.

What is the InChIKey of Benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylpiperidine-4-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate?

The InChIKey is VMYMCXBXPGGXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O5/c1-32-13-9-19(10-14-32)25(35)31-26-30-21-15-20(24(28)34)16-22(37-2)23(21)33(26)12-6-11-29-27(36)38-17-18-7-4-3-5-8-18/h3-5,7-8,15-16,19H,6,9-14,17H2,1-2H3,(H2,28,34)(H,29,36)(H,30,31,35).

What are the key properties of Benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylpiperidine-4-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate?

Benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylpiperidine-4-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate has a molecular weight of 522.61 g/mol, XLogP of 2.74, 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-[(1-methylpiperidine-4-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate is sourced from PubChem (CID 155563036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155563036 — identifiers, structure, computed properties (public domain)

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