About N-[(5S)-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxo-5-[(2-phenylacetyl)amino]hexyl]prop-2-enamide
N-[(5S)-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxo-5-[(2-phenylacetyl)amino]hexyl]prop-2-enamide (PubChem CID 71462877) has the molecular formula C27H35N5O3
and a molecular weight of 477.61 g/mol. Its IUPAC name is N-[(5S)-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxo-5-[(2-phenylacetyl)amino]hexyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[(5S)-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxo-5-[(2-phenylacetyl)amino]hexyl]prop-2-enamide |
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| PubChem CID | 71462877 |
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| Molecular Formula | C27H35N5O3 |
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| Molecular Weight | 477.61 g/mol |
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| Exact Mass | 477.27 |
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| IUPAC Name | N-[(5S)-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxo-5-[(2-phenylacetyl)amino]hexyl]prop-2-enamide |
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| SMILES | C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2cccc(C)n2)CC1 |
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| InChI | InChI=1S/C27H35N5O3/c1-3-25(33)28-15-8-7-13-23(30-26(34)20-22-11-5-4-6-12-22)27(35)32-18-16-31(17-19-32)24-14-9-10-21(2)29-24/h3-6,9-12,14,23H,1,7-8,13,15-20H2,2H3,(H,28,33)(H,30,34)/t23-/m0/s1 |
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| InChIKey | CLPJEHNKARSBTP-QHCPKHFHSA-N |
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| XLogP | 2.24 |
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| TPSA | 94.64 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 35 |
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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 | 477.61 |
| LogP ≤ 5 | 2.24 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(5S)-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxo-5-[(2-phenylacetyl)amino]hexyl]prop-2-enamide?
The IUPAC name of N-[(5S)-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxo-5-[(2-phenylacetyl)amino]hexyl]prop-2-enamide (CID 71462877) is N-[(5S)-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxo-5-[(2-phenylacetyl)amino]hexyl]prop-2-enamide.
What is the SMILES notation for N-[(5S)-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxo-5-[(2-phenylacetyl)amino]hexyl]prop-2-enamide?
The canonical SMILES for N-[(5S)-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxo-5-[(2-phenylacetyl)amino]hexyl]prop-2-enamide is C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(c2cccc(C)n2)CC1.
What is the InChIKey of N-[(5S)-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxo-5-[(2-phenylacetyl)amino]hexyl]prop-2-enamide?
The InChIKey is CLPJEHNKARSBTP-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-3-25(33)28-15-8-7-13-23(30-26(34)20-22-11-5-4-6-12-22)27(35)32-18-16-31(17-19-32)24-14-9-10-21(2)29-24/h3-6,9-12,14,23H,1,7-8,13,15-20H2,2H3,(H,28,33)(H,30,34)/t23-/m0/s1.
What are the key properties of N-[(5S)-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxo-5-[(2-phenylacetyl)amino]hexyl]prop-2-enamide?
N-[(5S)-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxo-5-[(2-phenylacetyl)amino]hexyl]prop-2-enamide has a molecular weight of 477.61 g/mol, XLogP of 2.24, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxo-5-[(2-phenylacetyl)amino]hexyl]prop-2-enamide is sourced from PubChem (CID 71462877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).