About 2-[5-[2-[2-[2-(2-aminoethoxy)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-aminoethoxy)ethoxy]ethoxy]ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid (PubChem CID 169214066) has the molecular formula C26H42N4O9
and a molecular weight of 554.64 g/mol. Its IUPAC name is 2-[5-[2-[2-[2-(2-aminoethoxy)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-aminoethoxy)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 | 169214066 |
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| Molecular Formula | C26H42N4O9 |
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| Molecular Weight | 554.64 g/mol |
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| Exact Mass | 554.30 |
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| IUPAC Name | 2-[5-[2-[2-[2-(2-aminoethoxy)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)c2ccc(=O)n(CC(=O)O)c2)C1 |
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| InChI | InChI=1S/C26H42N4O9/c1-26(2,3)39-25(35)28-9-4-5-20(17-28)24(34)30(10-12-37-14-16-38-15-13-36-11-8-27)21-6-7-22(31)29(18-21)19-23(32)33/h6-7,18,20H,4-5,8-17,19,27H2,1-3H3,(H,32,33) |
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| InChIKey | IANUCPIFVPJINB-UHFFFAOYSA-N |
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| XLogP | 0.92 |
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| TPSA | 162.86 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 554.64 |
| LogP ≤ 5 | 0.92 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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 2-[5-[2-[2-[2-(2-aminoethoxy)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-aminoethoxy)ethoxy]ethoxy]ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid (CID 169214066) is 2-[5-[2-[2-[2-(2-aminoethoxy)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-aminoethoxy)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-aminoethoxy)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)c2ccc(=O)n(CC(=O)O)c2)C1.
What is the InChIKey of 2-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid?
The InChIKey is IANUCPIFVPJINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O9/c1-26(2,3)39-25(35)28-9-4-5-20(17-28)24(34)30(10-12-37-14-16-38-15-13-36-11-8-27)21-6-7-22(31)29(18-21)19-23(32)33/h6-7,18,20H,4-5,8-17,19,27H2,1-3H3,(H,32,33).
What are the key properties of 2-[5-[2-[2-[2-(2-aminoethoxy)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-aminoethoxy)ethoxy]ethoxy]ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid has a molecular weight of 554.64 g/mol, XLogP of 0.92, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetic acid is sourced from PubChem (CID 169214066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).