About 2-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid
2-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid (PubChem CID 169213791) has the molecular formula C26H40N6O9
and a molecular weight of 580.64 g/mol. Its IUPAC name is 2-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid.
Molecular Properties
| Compound Name | 2-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid |
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| PubChem CID | 169213791 |
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| Molecular Formula | C26H40N6O9 |
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| Molecular Weight | 580.64 g/mol |
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| Exact Mass | 580.29 |
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| IUPAC Name | 2-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid |
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| SMILES | CC(C)(C)OC(=O)N1CCCC(C(=O)N(CCOCCOCCOCCN=[N+]=[N-])c2ccc(=O)n(CC(=O)O)c2)C1 |
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| InChI | InChI=1S/C26H40N6O9/c1-26(2,3)41-25(37)30-9-4-5-20(17-30)24(36)32(21-6-7-22(33)31(18-21)19-23(34)35)10-12-39-14-16-40-15-13-38-11-8-28-29-27/h6-7,18,20H,4-5,8-17,19H2,1-3H3,(H,34,35) |
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| InChIKey | IOIPCLDUGUYABK-UHFFFAOYSA-N |
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| XLogP | 2.27 |
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| TPSA | 185.60 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 580.64 |
| LogP ≤ 5 | 2.27 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid?
The IUPAC name of 2-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid (CID 169213791) is 2-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid is CC(C)(C)OC(=O)N1CCCC(C(=O)N(CCOCCOCCOCCN=[N+]=[N-])c2ccc(=O)n(CC(=O)O)c2)C1.
What is the InChIKey of 2-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid?
The InChIKey is IOIPCLDUGUYABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N6O9/c1-26(2,3)41-25(37)30-9-4-5-20(17-30)24(36)32(21-6-7-22(33)31(18-21)19-23(34)35)10-12-39-14-16-40-15-13-38-11-8-28-29-27/h6-7,18,20H,4-5,8-17,19H2,1-3H3,(H,34,35).
What are the key properties of 2-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid?
2-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid has a molecular weight of 580.64 g/mol, XLogP of 2.27, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid is sourced from PubChem (CID 169213791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).