About 2-(4-cyclohexylbutanoylamino)-4-methyl-N-[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]pentanamide
2-(4-cyclohexylbutanoylamino)-4-methyl-N-[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]pentanamide (PubChem CID 21036412) has the molecular formula C28H44N4O6S
and a molecular weight of 564.75 g/mol. Its IUPAC name is 2-(4-cyclohexylbutanoylamino)-4-methyl-N-[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]pentanamide.
Molecular Properties
| Compound Name | 2-(4-cyclohexylbutanoylamino)-4-methyl-N-[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]pentanamide |
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| PubChem CID | 21036412 |
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| Molecular Formula | C28H44N4O6S |
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| Molecular Weight | 564.75 g/mol |
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| Exact Mass | 564.30 |
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| IUPAC Name | 2-(4-cyclohexylbutanoylamino)-4-methyl-N-[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]pentanamide |
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| SMILES | CC(C)CC(NC(=O)CCCC1CCCCC1)C(=O)NC1CCC(C)N(S(=O)(=O)c2cccc[n+]2[O-])CC1=O |
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| InChI | InChI=1S/C28H44N4O6S/c1-20(2)18-24(29-26(34)13-9-12-22-10-5-4-6-11-22)28(35)30-23-16-15-21(3)32(19-25(23)33)39(37,38)27-14-7-8-17-31(27)36/h7-8,14,17,20-24H,4-6,9-13,15-16,18-19H2,1-3H3,(H,29,34)(H,30,35) |
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| InChIKey | DOJNFVDBBWTSGI-UHFFFAOYSA-N |
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| XLogP | 2.83 |
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| TPSA | 139.59 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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 564.75 |
| LogP ≤ 5 | 2.83 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(4-cyclohexylbutanoylamino)-4-methyl-N-[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]pentanamide?
The IUPAC name of 2-(4-cyclohexylbutanoylamino)-4-methyl-N-[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]pentanamide (CID 21036412) is 2-(4-cyclohexylbutanoylamino)-4-methyl-N-[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]pentanamide.
What is the SMILES notation for 2-(4-cyclohexylbutanoylamino)-4-methyl-N-[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]pentanamide?
The canonical SMILES for 2-(4-cyclohexylbutanoylamino)-4-methyl-N-[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]pentanamide is CC(C)CC(NC(=O)CCCC1CCCCC1)C(=O)NC1CCC(C)N(S(=O)(=O)c2cccc[n+]2[O-])CC1=O.
What is the InChIKey of 2-(4-cyclohexylbutanoylamino)-4-methyl-N-[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]pentanamide?
The InChIKey is DOJNFVDBBWTSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O6S/c1-20(2)18-24(29-26(34)13-9-12-22-10-5-4-6-11-22)28(35)30-23-16-15-21(3)32(19-25(23)33)39(37,38)27-14-7-8-17-31(27)36/h7-8,14,17,20-24H,4-6,9-13,15-16,18-19H2,1-3H3,(H,29,34)(H,30,35).
What are the key properties of 2-(4-cyclohexylbutanoylamino)-4-methyl-N-[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]pentanamide?
2-(4-cyclohexylbutanoylamino)-4-methyl-N-[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]pentanamide has a molecular weight of 564.75 g/mol, XLogP of 2.83, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexylbutanoylamino)-4-methyl-N-[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]pentanamide is sourced from PubChem (CID 21036412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).