2-(4-cyclohexylbutanoylamino)-4-methyl-N-[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]pentanamide

C28H44N4O6S — CID 21036412

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
• PubChem CID: 21036412
• Molecular Formula: C28H44N4O6S
• Molecular Weight: 564.75 g/mol
• Exact Mass: 564.30
• IUPAC Name: 2-(4-cyclohexylbutanoylamino)-4-methyl-N-[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]pentanamide
• SMILES: CC(C)CC(NC(=O)CCCC1CCCCC1)C(=O)NC1CCC(C)N(S(=O)(=O)c2cccc[n+]2[O-])CC1=O
• 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)
• InChIKey: DOJNFVDBBWTSGI-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 139.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
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'}

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).