About 3-methoxy-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
3-methoxy-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide (PubChem CID 44577645) has the molecular formula C28H35N5O5
and a molecular weight of 521.62 g/mol. Its IUPAC name is 3-methoxy-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-methoxy-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 | 44577645 |
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| Molecular Formula | C28H35N5O5 |
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| Molecular Weight | 521.62 g/mol |
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| Exact Mass | 521.26 |
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| IUPAC Name | 3-methoxy-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(OC)c2)cc1 |
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| InChI | InChI=1S/C28H35N5O5/c1-37-22-13-11-21(12-14-22)29-28(31-26(35)20-8-7-9-23(18-20)38-2)30-24-10-3-4-17-33(27(24)36)19-25(34)32-15-5-6-16-32/h7-9,11-14,18,24H,3-6,10,15-17,19H2,1-2H3,(H2,29,30,31,35)/t24-/m0/s1 |
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| InChIKey | HBSHKGUGUSSKJW-DEOSSOPVSA-N |
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| XLogP | 2.91 |
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| TPSA | 112.57 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.62 |
| LogP ≤ 5 | 2.91 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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-methoxy-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-methoxy-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide (CID 44577645) is 3-methoxy-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-methoxy-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-methoxy-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(OC)c2)cc1.
What is the InChIKey of 3-methoxy-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?
The InChIKey is HBSHKGUGUSSKJW-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H35N5O5/c1-37-22-13-11-21(12-14-22)29-28(31-26(35)20-8-7-9-23(18-20)38-2)30-24-10-3-4-17-33(27(24)36)19-25(34)32-15-5-6-16-32/h7-9,11-14,18,24H,3-6,10,15-17,19H2,1-2H3,(H2,29,30,31,35)/t24-/m0/s1.
What are the key properties of 3-methoxy-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?
3-methoxy-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 521.62 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-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 44577645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).