About (5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(3R)-1-(2-cyclopentylacetyl)pyrrolidin-3-yl]methyl]-3-methylimidazol-1-ium-4-one
(5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(3R)-1-(2-cyclopentylacetyl)pyrrolidin-3-yl]methyl]-3-methylimidazol-1-ium-4-one (PubChem CID 117072215) has the molecular formula C24H41N4O2+
and a molecular weight of 417.62 g/mol. Its IUPAC name is (5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(3R)-1-(2-cyclopentylacetyl)pyrrolidin-3-yl]methyl]-3-methylimidazol-1-ium-4-one.
Molecular Properties
| Compound Name | (5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(3R)-1-(2-cyclopentylacetyl)pyrrolidin-3-yl]methyl]-3-methylimidazol-1-ium-4-one |
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| PubChem CID | 117072215 |
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| Molecular Formula | C24H41N4O2+ |
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| Molecular Weight | 417.62 g/mol |
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| Exact Mass | 417.32 |
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| IUPAC Name | (5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(3R)-1-(2-cyclopentylacetyl)pyrrolidin-3-yl]methyl]-3-methylimidazol-1-ium-4-one |
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| SMILES | CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCN(C(=O)CC3CCCC3)C2)[NH+]=C1N |
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| InChI | InChI=1S/C24H40N4O2/c1-27-22(30)24(26-23(27)25,13-11-18-7-3-2-4-8-18)16-20-12-14-28(17-20)21(29)15-19-9-5-6-10-19/h18-20H,2-17H2,1H3,(H2,25,26)/p+1/t20-,24-/m1/s1 |
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| InChIKey | ZROUWOKUKKGJPH-HYBUGGRVSA-O |
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| XLogP | 1.77 |
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| TPSA | 80.61 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 30 |
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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 | 417.62 |
| LogP ≤ 5 | 1.77 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of (5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(3R)-1-(2-cyclopentylacetyl)pyrrolidin-3-yl]methyl]-3-methylimidazol-1-ium-4-one?
The IUPAC name of (5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(3R)-1-(2-cyclopentylacetyl)pyrrolidin-3-yl]methyl]-3-methylimidazol-1-ium-4-one (CID 117072215) is (5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(3R)-1-(2-cyclopentylacetyl)pyrrolidin-3-yl]methyl]-3-methylimidazol-1-ium-4-one.
What is the SMILES notation for (5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(3R)-1-(2-cyclopentylacetyl)pyrrolidin-3-yl]methyl]-3-methylimidazol-1-ium-4-one?
The canonical SMILES for (5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(3R)-1-(2-cyclopentylacetyl)pyrrolidin-3-yl]methyl]-3-methylimidazol-1-ium-4-one is CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCN(C(=O)CC3CCCC3)C2)[NH+]=C1N.
What is the InChIKey of (5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(3R)-1-(2-cyclopentylacetyl)pyrrolidin-3-yl]methyl]-3-methylimidazol-1-ium-4-one?
The InChIKey is ZROUWOKUKKGJPH-HYBUGGRVSA-O. The full InChI is InChI=1S/C24H40N4O2/c1-27-22(30)24(26-23(27)25,13-11-18-7-3-2-4-8-18)16-20-12-14-28(17-20)21(29)15-19-9-5-6-10-19/h18-20H,2-17H2,1H3,(H2,25,26)/p+1/t20-,24-/m1/s1.
What are the key properties of (5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(3R)-1-(2-cyclopentylacetyl)pyrrolidin-3-yl]methyl]-3-methylimidazol-1-ium-4-one?
(5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(3R)-1-(2-cyclopentylacetyl)pyrrolidin-3-yl]methyl]-3-methylimidazol-1-ium-4-one has a molecular weight of 417.62 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-amino-5-(2-cyclohexylethyl)-5-[[(3R)-1-(2-cyclopentylacetyl)pyrrolidin-3-yl]methyl]-3-methylimidazol-1-ium-4-one is sourced from PubChem (CID 117072215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).