About N-[(5S)-5-[[2-(2-methylphenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide
N-[(5S)-5-[[2-(2-methylphenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide (PubChem CID 165400408) has the molecular formula C33H38N4O4
and a molecular weight of 554.69 g/mol. Its IUPAC name is N-[(5S)-5-[[2-(2-methylphenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[(5S)-5-[[2-(2-methylphenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide |
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| PubChem CID | 165400408 |
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| Molecular Formula | C33H38N4O4 |
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| Molecular Weight | 554.69 g/mol |
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| Exact Mass | 554.29 |
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| IUPAC Name | N-[(5S)-5-[[2-(2-methylphenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide |
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| SMILES | C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1C)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1 |
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| InChI | InChI=1S/C33H38N4O4/c1-3-30(38)34-18-9-8-17-29(35-31(39)23-26-13-5-4-11-24(26)2)33(41)37-21-19-36(20-22-37)32(40)28-16-10-14-25-12-6-7-15-27(25)28/h3-7,10-16,29H,1,8-9,17-23H2,2H3,(H,34,38)(H,35,39)/t29-/m0/s1 |
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| InChIKey | QJLVBJOGNOFVAV-LJAQVGFWSA-N |
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| XLogP | 3.63 |
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| TPSA | 98.82 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 554.69 |
| LogP ≤ 5 | 3.63 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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)-5-[[2-(2-methylphenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide?
The IUPAC name of N-[(5S)-5-[[2-(2-methylphenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide (CID 165400408) is N-[(5S)-5-[[2-(2-methylphenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide.
What is the SMILES notation for N-[(5S)-5-[[2-(2-methylphenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide?
The canonical SMILES for N-[(5S)-5-[[2-(2-methylphenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide is C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1C)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1.
What is the InChIKey of N-[(5S)-5-[[2-(2-methylphenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide?
The InChIKey is QJLVBJOGNOFVAV-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H38N4O4/c1-3-30(38)34-18-9-8-17-29(35-31(39)23-26-13-5-4-11-24(26)2)33(41)37-21-19-36(20-22-37)32(40)28-16-10-14-25-12-6-7-15-27(25)28/h3-7,10-16,29H,1,8-9,17-23H2,2H3,(H,34,38)(H,35,39)/t29-/m0/s1.
What are the key properties of N-[(5S)-5-[[2-(2-methylphenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide?
N-[(5S)-5-[[2-(2-methylphenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide has a molecular weight of 554.69 g/mol, XLogP of 3.63, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-[[2-(2-methylphenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide is sourced from PubChem (CID 165400408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).