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 |
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| PubChem CID | 155563036 |
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| Molecular Formula | C27H34N6O5 |
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| Molecular Weight | 522.61 g/mol |
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| Exact Mass | 522.26 |
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| IUPAC Name | benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylpiperidine-4-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate |
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| SMILES | COc1cc(C(N)=O)cc2nc(NC(=O)C3CCN(C)CC3)n(CCCNC(=O)OCc3ccccc3)c12 |
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| 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) |
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| InChIKey | VMYMCXBXPGGXQF-UHFFFAOYSA-N |
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| XLogP | 2.74 |
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| TPSA | 140.81 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| 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'} |
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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).