About 5-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentylazanium chloride
5-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentylazanium chloride (PubChem CID 24891748) has the molecular formula C17H30ClN5O4
and a molecular weight of 403.91 g/mol. Its IUPAC name is 5-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentylazanium chloride.
Molecular Properties
| Compound Name | 5-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentylazanium chloride |
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| PubChem CID | 24891748 |
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| Molecular Formula | C17H30ClN5O4 |
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| Molecular Weight | 403.91 g/mol |
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| Exact Mass | 403.20 |
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| IUPAC Name | 5-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentylazanium chloride |
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| SMILES | C[C@H](NC(=O)c1nc[nH]c1C(=O)NCCCCC[NH3+])C(=O)OC(C)(C)C.[Cl-] |
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| InChI | InChI=1S/C17H29N5O4.ClH/c1-11(16(25)26-17(2,3)4)22-15(24)13-12(20-10-21-13)14(23)19-9-7-5-6-8-18;/h10-11H,5-9,18H2,1-4H3,(H,19,23)(H,20,21)(H,22,24);1H/t11-;/m0./s1 |
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| InChIKey | GHVRWWNVXRDYOI-MERQFXBCSA-N |
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| XLogP | -2.98 |
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| TPSA | 140.82 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 27 |
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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 | 403.91 |
| LogP ≤ 5 | -2.98 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
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 5-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentylazanium chloride?
The IUPAC name of 5-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentylazanium chloride (CID 24891748) is 5-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentylazanium chloride.
What is the SMILES notation for 5-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentylazanium chloride?
The canonical SMILES for 5-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentylazanium chloride is C[C@H](NC(=O)c1nc[nH]c1C(=O)NCCCCC[NH3+])C(=O)OC(C)(C)C.[Cl-].
What is the InChIKey of 5-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentylazanium chloride?
The InChIKey is GHVRWWNVXRDYOI-MERQFXBCSA-N. The full InChI is InChI=1S/C17H29N5O4.ClH/c1-11(16(25)26-17(2,3)4)22-15(24)13-12(20-10-21-13)14(23)19-9-7-5-6-8-18;/h10-11H,5-9,18H2,1-4H3,(H,19,23)(H,20,21)(H,22,24);1H/t11-;/m0./s1.
What are the key properties of 5-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentylazanium chloride?
5-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentylazanium chloride has a molecular weight of 403.91 g/mol, XLogP of -2.98, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentylazanium chloride is sourced from PubChem (CID 24891748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).