About benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylpyrrole-2-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate
benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylpyrrole-2-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate (PubChem CID 155533486) has the molecular formula C26H28N6O5
and a molecular weight of 504.55 g/mol. Its IUPAC name is benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylpyrrole-2-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate.
Molecular Properties
| Compound Name | benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylpyrrole-2-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate |
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| PubChem CID | 155533486 |
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| Molecular Formula | C26H28N6O5 |
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| Molecular Weight | 504.55 g/mol |
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| Exact Mass | 504.21 |
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| IUPAC Name | benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylpyrrole-2-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate |
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| SMILES | COc1cc(C(N)=O)cc2nc(NC(=O)c3cccn3C)n(CCCNC(=O)OCc3ccccc3)c12 |
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| InChI | InChI=1S/C26H28N6O5/c1-31-12-6-10-20(31)24(34)30-25-29-19-14-18(23(27)33)15-21(36-2)22(19)32(25)13-7-11-28-26(35)37-16-17-8-4-3-5-9-17/h3-6,8-10,12,14-15H,7,11,13,16H2,1-2H3,(H2,27,33)(H,28,35)(H,29,30,34) |
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| InChIKey | XEKNCDRYGWAELA-UHFFFAOYSA-N |
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| XLogP | 3.05 |
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| TPSA | 142.50 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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 504.55 |
| LogP ≤ 5 | 3.05 |
| 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-methylpyrrole-2-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate?
The IUPAC name of benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylpyrrole-2-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate (CID 155533486) is benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylpyrrole-2-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate.
What is the SMILES notation for benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylpyrrole-2-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate?
The canonical SMILES for benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylpyrrole-2-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate is COc1cc(C(N)=O)cc2nc(NC(=O)c3cccn3C)n(CCCNC(=O)OCc3ccccc3)c12.
What is the InChIKey of benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylpyrrole-2-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate?
The InChIKey is XEKNCDRYGWAELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O5/c1-31-12-6-10-20(31)24(34)30-25-29-19-14-18(23(27)33)15-21(36-2)22(19)32(25)13-7-11-28-26(35)37-16-17-8-4-3-5-9-17/h3-6,8-10,12,14-15H,7,11,13,16H2,1-2H3,(H2,27,33)(H,28,35)(H,29,30,34).
What are the key properties of benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylpyrrole-2-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate?
benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylpyrrole-2-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate has a molecular weight of 504.55 g/mol, XLogP of 3.05, 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-methylpyrrole-2-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate is sourced from PubChem (CID 155533486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).