About (E)-6-[3-[[N'-(1-adamantyl)-N-cyanocarbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
(E)-6-[3-[[N'-(1-adamantyl)-N-cyanocarbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (PubChem CID 10552843) has the molecular formula C29H33N5O2
and a molecular weight of 483.62 g/mol. Its IUPAC name is (E)-6-[3-[[N'-(1-adamantyl)-N-cyanocarbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.
Molecular Properties
| Compound Name | (E)-6-[3-[[N'-(1-adamantyl)-N-cyanocarbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid |
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| PubChem CID | 10552843 |
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| Molecular Formula | C29H33N5O2 |
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| Molecular Weight | 483.62 g/mol |
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| Exact Mass | 483.26 |
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| IUPAC Name | (E)-6-[3-[[N'-(1-adamantyl)-N-cyanocarbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid |
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| SMILES | N#CN/C(=N\C12CC3CC(CC(C3)C1)C2)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1 |
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| InChI | InChI=1S/C29H33N5O2/c30-19-32-28(34-29-15-20-11-21(16-29)13-22(12-20)17-29)33-25-7-3-5-23(14-25)26(8-1-2-9-27(35)36)24-6-4-10-31-18-24/h3-8,10,14,18,20-22H,1-2,9,11-13,15-17H2,(H,35,36)(H2,32,33,34)/b26-8+ |
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| InChIKey | RMDNILWXZXFTSB-MWRNPHMMSA-N |
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| XLogP | 5.58 |
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| TPSA | 110.40 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 483.62 |
| LogP ≤ 5 | 5.58 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-6-[3-[[N'-(1-adamantyl)-N-cyanocarbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The IUPAC name of (E)-6-[3-[[N'-(1-adamantyl)-N-cyanocarbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (CID 10552843) is (E)-6-[3-[[N'-(1-adamantyl)-N-cyanocarbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.
What is the SMILES notation for (E)-6-[3-[[N'-(1-adamantyl)-N-cyanocarbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The canonical SMILES for (E)-6-[3-[[N'-(1-adamantyl)-N-cyanocarbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is N#CN/C(=N\C12CC3CC(CC(C3)C1)C2)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1.
What is the InChIKey of (E)-6-[3-[[N'-(1-adamantyl)-N-cyanocarbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The InChIKey is RMDNILWXZXFTSB-MWRNPHMMSA-N. The full InChI is InChI=1S/C29H33N5O2/c30-19-32-28(34-29-15-20-11-21(16-29)13-22(12-20)17-29)33-25-7-3-5-23(14-25)26(8-1-2-9-27(35)36)24-6-4-10-31-18-24/h3-8,10,14,18,20-22H,1-2,9,11-13,15-17H2,(H,35,36)(H2,32,33,34)/b26-8+.
What are the key properties of (E)-6-[3-[[N'-(1-adamantyl)-N-cyanocarbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
(E)-6-[3-[[N'-(1-adamantyl)-N-cyanocarbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid has a molecular weight of 483.62 g/mol, XLogP of 5.58, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[3-[[N'-(1-adamantyl)-N-cyanocarbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is sourced from PubChem (CID 10552843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).