2-[3-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide

C26H33N3O6 — CID 40918373

About 2-[3-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide

2-[3-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide (PubChem CID 40918373) has the molecular formula C26H33N3O6 and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-[3-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
• PubChem CID: 40918373
• Molecular Formula: C26H33N3O6
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.24
• IUPAC Name: 2-[3-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide
• SMILES: CC(C)[C@@H](NC(=O)CN1C(=O)C(=O)N(CCC2=CCCCC2)C1=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C26H33N3O6/c1-17(2)23(19-9-10-20-21(15-19)35-14-6-13-34-20)27-22(30)16-29-25(32)24(31)28(26(29)33)12-11-18-7-4-3-5-8-18/h7,9-10,15,17,23H,3-6,8,11-14,16H2,1-2H3,(H,27,30)/t23-/m1/s1
• InChIKey: KVDOMZLVKCDTBV-HSZRJFAPSA-N
• XLogP: 3.34
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide?

The IUPAC name of 2-[3-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide (CID 40918373) is 2-[3-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide.

What is the SMILES notation for 2-[3-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide?

The canonical SMILES for 2-[3-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide is CC(C)[C@@H](NC(=O)CN1C(=O)C(=O)N(CCC2=CCCCC2)C1=O)c1ccc2c(c1)OCCCO2.

What is the InChIKey of 2-[3-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide?

The InChIKey is KVDOMZLVKCDTBV-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H33N3O6/c1-17(2)23(19-9-10-20-21(15-19)35-14-6-13-34-20)27-22(30)16-29-25(32)24(31)28(26(29)33)12-11-18-7-4-3-5-8-18/h7,9-10,15,17,23H,3-6,8,11-14,16H2,1-2H3,(H,27,30)/t23-/m1/s1.

What are the key properties of 2-[3-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide?

2-[3-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide has a molecular weight of 483.57 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]acetamide is sourced from PubChem (CID 40918373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).