About 3-chloro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
3-chloro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide (PubChem CID 44577994) has the molecular formula C27H32ClN5O4
and a molecular weight of 526.04 g/mol. Its IUPAC name is 3-chloro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide.
Molecular Properties
| Compound Name | 3-chloro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide |
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| PubChem CID | 44577994 |
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| Molecular Formula | C27H32ClN5O4 |
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| Molecular Weight | 526.04 g/mol |
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| Exact Mass | 525.21 |
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| IUPAC Name | 3-chloro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide |
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| SMILES | COc1ccc(N/C(=N\[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)NC(=O)c2cccc(Cl)c2)cc1 |
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| InChI | InChI=1S/C27H32ClN5O4/c1-37-22-12-10-21(11-13-22)29-27(31-25(35)19-7-6-8-20(28)17-19)30-23-9-2-3-16-33(26(23)36)18-24(34)32-14-4-5-15-32/h6-8,10-13,17,23H,2-5,9,14-16,18H2,1H3,(H2,29,30,31,35)/t23-/m0/s1 |
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| InChIKey | GQRWISZLVGAODG-QHCPKHFHSA-N |
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| XLogP | 3.55 |
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| TPSA | 103.34 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 526.04 |
| LogP ≤ 5 | 3.55 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'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 3-chloro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?
The IUPAC name of 3-chloro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide (CID 44577994) is 3-chloro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide.
What is the SMILES notation for 3-chloro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?
The canonical SMILES for 3-chloro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide is COc1ccc(N/C(=N\[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)NC(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 3-chloro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?
The InChIKey is GQRWISZLVGAODG-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H32ClN5O4/c1-37-22-12-10-21(11-13-22)29-27(31-25(35)19-7-6-8-20(28)17-19)30-23-9-2-3-16-33(26(23)36)18-24(34)32-14-4-5-15-32/h6-8,10-13,17,23H,2-5,9,14-16,18H2,1H3,(H2,29,30,31,35)/t23-/m0/s1.
What are the key properties of 3-chloro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?
3-chloro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide has a molecular weight of 526.04 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide is sourced from PubChem (CID 44577994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).