About 2-[4-[[1-[[5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]phenyl]acetic acid
2-[4-[[1-[[5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]phenyl]acetic acid (PubChem CID 11307920) has the molecular formula C34H40N4O6
and a molecular weight of 600.72 g/mol. Its IUPAC name is 2-[4-[[1-[[5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]phenyl]acetic acid.
Molecular Properties
| Compound Name | 2-[4-[[1-[[5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]phenyl]acetic acid |
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| PubChem CID | 11307920 |
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| Molecular Formula | C34H40N4O6 |
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| Molecular Weight | 600.72 g/mol |
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| Exact Mass | 600.29 |
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| IUPAC Name | 2-[4-[[1-[[5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]phenyl]acetic acid |
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| SMILES | CC1CCCCN1Cc1ccc(C(=O)Nc2ccc(OC(=O)N3CCC(COc4ccc(CC(=O)O)cc4)CC3)nc2)cc1 |
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| InChI | InChI=1S/C34H40N4O6/c1-24-4-2-3-17-38(24)22-26-5-9-28(10-6-26)33(41)36-29-11-14-31(35-21-29)44-34(42)37-18-15-27(16-19-37)23-43-30-12-7-25(8-13-30)20-32(39)40/h5-14,21,24,27H,2-4,15-20,22-23H2,1H3,(H,36,41)(H,39,40) |
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| InChIKey | BGIGAJITWRFZPY-UHFFFAOYSA-N |
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| XLogP | 5.63 |
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| TPSA | 121.30 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 600.72 |
| LogP ≤ 5 | 5.63 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[1-[[5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[[1-[[5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]phenyl]acetic acid (CID 11307920) is 2-[4-[[1-[[5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[1-[[5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[1-[[5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]phenyl]acetic acid is CC1CCCCN1Cc1ccc(C(=O)Nc2ccc(OC(=O)N3CCC(COc4ccc(CC(=O)O)cc4)CC3)nc2)cc1.
What is the InChIKey of 2-[4-[[1-[[5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]phenyl]acetic acid?
The InChIKey is BGIGAJITWRFZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O6/c1-24-4-2-3-17-38(24)22-26-5-9-28(10-6-26)33(41)36-29-11-14-31(35-21-29)44-34(42)37-18-15-27(16-19-37)23-43-30-12-7-25(8-13-30)20-32(39)40/h5-14,21,24,27H,2-4,15-20,22-23H2,1H3,(H,36,41)(H,39,40).
What are the key properties of 2-[4-[[1-[[5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]phenyl]acetic acid?
2-[4-[[1-[[5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]phenyl]acetic acid has a molecular weight of 600.72 g/mol, XLogP of 5.63, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[[5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 11307920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).