About tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]carbamate
tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]carbamate (PubChem CID 131997673) has the molecular formula C24H33N7O4
and a molecular weight of 483.57 g/mol. Its IUPAC name is tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]carbamate |
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| PubChem CID | 131997673 |
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| Molecular Formula | C24H33N7O4 |
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| Molecular Weight | 483.57 g/mol |
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| Exact Mass | 483.26 |
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| IUPAC Name | tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]carbamate |
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| SMILES | CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCNC(=O)OC(C)(C)C |
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| InChI | InChI=1S/C24H33N7O4/c1-6-31-19(13-15(2)29-31)21(33)28-22-27-17-14-16(20(25)32)9-10-18(17)30(22)12-8-7-11-26-23(34)35-24(3,4)5/h9-10,13-14H,6-8,11-12H2,1-5H3,(H2,25,32)(H,26,34)(H,27,28,33) |
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| InChIKey | MPJIVKZUCVOHHJ-UHFFFAOYSA-N |
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| XLogP | 3.22 |
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| TPSA | 146.16 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 483.57 |
| LogP ≤ 5 | 3.22 |
| 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 tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]carbamate (CID 131997673) is tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]carbamate is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]carbamate?
The InChIKey is MPJIVKZUCVOHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O4/c1-6-31-19(13-15(2)29-31)21(33)28-22-27-17-14-16(20(25)32)9-10-18(17)30(22)12-8-7-11-26-23(34)35-24(3,4)5/h9-10,13-14H,6-8,11-12H2,1-5H3,(H2,25,32)(H,26,34)(H,27,28,33).
What are the key properties of tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]carbamate?
tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]carbamate has a molecular weight of 483.57 g/mol, XLogP of 3.22, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]carbamate is sourced from PubChem (CID 131997673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).