About tert-butyl 2-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-1H-imidazole-5-carbonyl]amino]acetate
tert-butyl 2-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-1H-imidazole-5-carbonyl]amino]acetate (PubChem CID 24793386) has the molecular formula C21H35N5O6
and a molecular weight of 453.54 g/mol. Its IUPAC name is tert-butyl 2-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-1H-imidazole-5-carbonyl]amino]acetate.
Molecular Properties
| Compound Name | tert-butyl 2-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-1H-imidazole-5-carbonyl]amino]acetate |
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| PubChem CID | 24793386 |
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| Molecular Formula | C21H35N5O6 |
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| Molecular Weight | 453.54 g/mol |
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| Exact Mass | 453.26 |
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| IUPAC Name | tert-butyl 2-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-1H-imidazole-5-carbonyl]amino]acetate |
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| SMILES | CC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)NCCCCCNC(=O)OC(C)(C)C |
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| InChI | InChI=1S/C21H35N5O6/c1-20(2,3)31-14(27)12-24-18(29)16-15(25-13-26-16)17(28)22-10-8-7-9-11-23-19(30)32-21(4,5)6/h13H,7-12H2,1-6H3,(H,22,28)(H,23,30)(H,24,29)(H,25,26) |
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| InChIKey | KCVHFGFPHUIUFI-UHFFFAOYSA-N |
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| XLogP | 1.91 |
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| TPSA | 151.51 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 32 |
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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 | 453.54 |
| LogP ≤ 5 | 1.91 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
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 2-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-1H-imidazole-5-carbonyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-1H-imidazole-5-carbonyl]amino]acetate (CID 24793386) is tert-butyl 2-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-1H-imidazole-5-carbonyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-1H-imidazole-5-carbonyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-1H-imidazole-5-carbonyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)c1[nH]cnc1C(=O)NCCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-1H-imidazole-5-carbonyl]amino]acetate?
The InChIKey is KCVHFGFPHUIUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O6/c1-20(2,3)31-14(27)12-24-18(29)16-15(25-13-26-16)17(28)22-10-8-7-9-11-23-19(30)32-21(4,5)6/h13H,7-12H2,1-6H3,(H,22,28)(H,23,30)(H,24,29)(H,25,26).
What are the key properties of tert-butyl 2-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-1H-imidazole-5-carbonyl]amino]acetate?
tert-butyl 2-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-1H-imidazole-5-carbonyl]amino]acetate has a molecular weight of 453.54 g/mol, XLogP of 1.91, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-1H-imidazole-5-carbonyl]amino]acetate is sourced from PubChem (CID 24793386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).