About benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylindole-2-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate
benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylindole-2-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate (PubChem CID 155554846) has the molecular formula C30H30N6O5
and a molecular weight of 554.61 g/mol. Its IUPAC name is benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylindole-2-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate.
Molecular Properties
| Compound Name | benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylindole-2-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate |
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| PubChem CID | 155554846 |
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| Molecular Formula | C30H30N6O5 |
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| Molecular Weight | 554.61 g/mol |
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| Exact Mass | 554.23 |
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| IUPAC Name | benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylindole-2-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate |
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| SMILES | COc1cc(C(N)=O)cc2nc(NC(=O)c3cc4ccccc4n3C)n(CCCNC(=O)OCc3ccccc3)c12 |
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| InChI | InChI=1S/C30H30N6O5/c1-35-23-12-7-6-11-20(23)16-24(35)28(38)34-29-33-22-15-21(27(31)37)17-25(40-2)26(22)36(29)14-8-13-32-30(39)41-18-19-9-4-3-5-10-19/h3-7,9-12,15-17H,8,13-14,18H2,1-2H3,(H2,31,37)(H,32,39)(H,33,34,38) |
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| InChIKey | JCMZLTFRQLZPKM-UHFFFAOYSA-N |
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| XLogP | 4.20 |
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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 | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 554.61 |
| LogP ≤ 5 | 4.20 |
| 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-methylindole-2-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate?
The IUPAC name of benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylindole-2-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate (CID 155554846) is benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylindole-2-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate.
What is the SMILES notation for benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylindole-2-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate?
The canonical SMILES for benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylindole-2-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate is COc1cc(C(N)=O)cc2nc(NC(=O)c3cc4ccccc4n3C)n(CCCNC(=O)OCc3ccccc3)c12.
What is the InChIKey of benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylindole-2-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate?
The InChIKey is JCMZLTFRQLZPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O5/c1-35-23-12-7-6-11-20(23)16-24(35)28(38)34-29-33-22-15-21(27(31)37)17-25(40-2)26(22)36(29)14-8-13-32-30(39)41-18-19-9-4-3-5-10-19/h3-7,9-12,15-17H,8,13-14,18H2,1-2H3,(H2,31,37)(H,32,39)(H,33,34,38).
What are the key properties of benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylindole-2-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate?
benzyl N-[3-[5-carbamoyl-7-methoxy-2-[(1-methylindole-2-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate has a molecular weight of 554.61 g/mol, XLogP of 4.20, 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-methylindole-2-carbonyl)amino]benzimidazol-1-yl]propyl]carbamate is sourced from PubChem (CID 155554846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).