About benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(3-methylimidazole-4-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate
benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(3-methylimidazole-4-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate (PubChem CID 155519568) has the molecular formula C25H27N7O5
and a molecular weight of 505.54 g/mol. Its IUPAC name is benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(3-methylimidazole-4-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate.
Molecular Properties
| Compound Name | benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(3-methylimidazole-4-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate |
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| PubChem CID | 155519568 |
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| Molecular Formula | C25H27N7O5 |
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| Molecular Weight | 505.54 g/mol |
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| Exact Mass | 505.21 |
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| IUPAC Name | benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(3-methylimidazole-4-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate |
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| SMILES | COc1cc(C(N)=O)cc2nc(NC(=O)c3cncn3C)n(CCCNC(=O)OCc3ccccc3)c12 |
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| InChI | InChI=1S/C25H27N7O5/c1-31-15-27-13-19(31)23(34)30-24-29-18-11-17(22(26)33)12-20(36-2)21(18)32(24)10-6-9-28-25(35)37-14-16-7-4-3-5-8-16/h3-5,7-8,11-13,15H,6,9-10,14H2,1-2H3,(H2,26,33)(H,28,35)(H,29,30,34) |
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| InChIKey | SMTYJTAICXBVGC-UHFFFAOYSA-N |
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| XLogP | 2.45 |
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| TPSA | 155.39 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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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 | 505.54 |
| LogP ≤ 5 | 2.45 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
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-[(3-methylimidazole-4-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate?
The IUPAC name of benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(3-methylimidazole-4-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate (CID 155519568) is benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(3-methylimidazole-4-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate.
What is the SMILES notation for benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(3-methylimidazole-4-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate?
The canonical SMILES for benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(3-methylimidazole-4-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate is COc1cc(C(N)=O)cc2nc(NC(=O)c3cncn3C)n(CCCNC(=O)OCc3ccccc3)c12.
What is the InChIKey of benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(3-methylimidazole-4-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate?
The InChIKey is SMTYJTAICXBVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O5/c1-31-15-27-13-19(31)23(34)30-24-29-18-11-17(22(26)33)12-20(36-2)21(18)32(24)10-6-9-28-25(35)37-14-16-7-4-3-5-8-16/h3-5,7-8,11-13,15H,6,9-10,14H2,1-2H3,(H2,26,33)(H,28,35)(H,29,30,34).
What are the key properties of benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(3-methylimidazole-4-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate?
benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(3-methylimidazole-4-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate has a molecular weight of 505.54 g/mol, XLogP of 2.45, 10 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-methoxy-2-[(3-methylimidazole-4-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate is sourced from PubChem (CID 155519568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).