About benzyl N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
benzyl N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate (PubChem CID 71450341) has the molecular formula C27H35N5O4
and a molecular weight of 493.61 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate.
Molecular Properties
| Compound Name | benzyl N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate |
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| PubChem CID | 71450341 |
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| Molecular Formula | C27H35N5O4 |
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| Molecular Weight | 493.61 g/mol |
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| Exact Mass | 493.27 |
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| IUPAC Name | benzyl N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate |
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| SMILES | C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2cccc(C)n2)CC1 |
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| InChI | InChI=1S/C27H35N5O4/c1-3-25(33)28-15-8-7-13-23(30-27(35)36-20-22-11-5-4-6-12-22)26(34)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,30,35)/t23-/m0/s1 |
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| InChIKey | NUNGLKIUBOOREC-QHCPKHFHSA-N |
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| XLogP | 2.81 |
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| TPSA | 103.87 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 36 |
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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 | 493.61 |
| LogP ≤ 5 | 2.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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 benzyl N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate (CID 71450341) is benzyl N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate is C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2cccc(C)n2)CC1.
What is the InChIKey of benzyl N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
The InChIKey is NUNGLKIUBOOREC-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-3-25(33)28-15-8-7-13-23(30-27(35)36-20-22-11-5-4-6-12-22)26(34)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,30,35)/t23-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
benzyl N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate has a molecular weight of 493.61 g/mol, XLogP of 2.81, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 71450341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).