About [1-[3-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl] acetate
[1-[3-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl] acetate (PubChem CID 173315077) has the molecular formula C24H28N4O6
and a molecular weight of 468.51 g/mol. Its IUPAC name is [1-[3-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl] acetate.
Molecular Properties
| Compound Name | [1-[3-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl] acetate |
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| PubChem CID | 173315077 |
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| Molecular Formula | C24H28N4O6 |
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| Molecular Weight | 468.51 g/mol |
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| Exact Mass | 468.20 |
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| IUPAC Name | [1-[3-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl] acetate |
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| SMILES | CC(=O)OC1CCN(C(=O)CC(NC(=O)c2ccc(C(N)=NO)cc2)c2ccc(O)cc2)CC1 |
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| InChI | InChI=1S/C24H28N4O6/c1-15(29)34-20-10-12-28(13-11-20)22(31)14-21(16-6-8-19(30)9-7-16)26-24(32)18-4-2-17(3-5-18)23(25)27-33/h2-9,20-21,30,33H,10-14H2,1H3,(H2,25,27)(H,26,32) |
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| InChIKey | NBAKQSGWTAQETL-UHFFFAOYSA-N |
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| XLogP | 1.90 |
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| TPSA | 154.55 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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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 | 468.51 |
| LogP ≤ 5 | 1.90 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-[3-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl] acetate?
The IUPAC name of [1-[3-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl] acetate (CID 173315077) is [1-[3-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl] acetate.
What is the SMILES notation for [1-[3-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl] acetate?
The canonical SMILES for [1-[3-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl] acetate is CC(=O)OC1CCN(C(=O)CC(NC(=O)c2ccc(C(N)=NO)cc2)c2ccc(O)cc2)CC1.
What is the InChIKey of [1-[3-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl] acetate?
The InChIKey is NBAKQSGWTAQETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O6/c1-15(29)34-20-10-12-28(13-11-20)22(31)14-21(16-6-8-19(30)9-7-16)26-24(32)18-4-2-17(3-5-18)23(25)27-33/h2-9,20-21,30,33H,10-14H2,1H3,(H2,25,27)(H,26,32).
What are the key properties of [1-[3-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl] acetate?
[1-[3-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl] acetate has a molecular weight of 468.51 g/mol, XLogP of 1.90, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl] acetate is sourced from PubChem (CID 173315077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).