4-[(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[6-oxo-6-(3-propan-2-ylpyrrolidin-1-yl)hexyl]cyclohexane-1-carboxamide

C29H49N3O4 — CID 145076473

About 4-[(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[6-oxo-6-(3-propan-2-ylpyrrolidin-1-yl)hexyl]cyclohexane-1-carboxamide

4-[(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[6-oxo-6-(3-propan-2-ylpyrrolidin-1-yl)hexyl]cyclohexane-1-carboxamide (PubChem CID 145076473) has the molecular formula C29H49N3O4 and a molecular weight of 503.73 g/mol. Its IUPAC name is 4-[(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[6-oxo-6-(3-propan-2-ylpyrrolidin-1-yl)hexyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[6-oxo-6-(3-propan-2-ylpyrrolidin-1-yl)hexyl]cyclohexane-1-carboxamide
• PubChem CID: 145076473
• Molecular Formula: C29H49N3O4
• Molecular Weight: 503.73 g/mol
• Exact Mass: 503.37
• IUPAC Name: 4-[(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[6-oxo-6-(3-propan-2-ylpyrrolidin-1-yl)hexyl]cyclohexane-1-carboxamide
• SMILES: CCC(C)C1CC(=O)N(CC2CCC(C(=O)NCCCCCC(=O)N3CCC(C(C)C)C3)CC2)C1=O
• InChI: InChI=1S/C29H49N3O4/c1-5-21(4)25-17-27(34)32(29(25)36)18-22-10-12-23(13-11-22)28(35)30-15-8-6-7-9-26(33)31-16-14-24(19-31)20(2)3/h20-25H,5-19H2,1-4H3,(H,30,35)
• InChIKey: WODKTECFDSQOPM-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.73
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[6-oxo-6-(3-propan-2-ylpyrrolidin-1-yl)hexyl]cyclohexane-1-carboxamide?

The IUPAC name of 4-[(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[6-oxo-6-(3-propan-2-ylpyrrolidin-1-yl)hexyl]cyclohexane-1-carboxamide (CID 145076473) is 4-[(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[6-oxo-6-(3-propan-2-ylpyrrolidin-1-yl)hexyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[6-oxo-6-(3-propan-2-ylpyrrolidin-1-yl)hexyl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-[(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[6-oxo-6-(3-propan-2-ylpyrrolidin-1-yl)hexyl]cyclohexane-1-carboxamide is CCC(C)C1CC(=O)N(CC2CCC(C(=O)NCCCCCC(=O)N3CCC(C(C)C)C3)CC2)C1=O.

What is the InChIKey of 4-[(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[6-oxo-6-(3-propan-2-ylpyrrolidin-1-yl)hexyl]cyclohexane-1-carboxamide?

The InChIKey is WODKTECFDSQOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N3O4/c1-5-21(4)25-17-27(34)32(29(25)36)18-22-10-12-23(13-11-22)28(35)30-15-8-6-7-9-26(33)31-16-14-24(19-31)20(2)3/h20-25H,5-19H2,1-4H3,(H,30,35).

What are the key properties of 4-[(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[6-oxo-6-(3-propan-2-ylpyrrolidin-1-yl)hexyl]cyclohexane-1-carboxamide?

4-[(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[6-oxo-6-(3-propan-2-ylpyrrolidin-1-yl)hexyl]cyclohexane-1-carboxamide has a molecular weight of 503.73 g/mol, XLogP of 4.40, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[6-oxo-6-(3-propan-2-ylpyrrolidin-1-yl)hexyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 145076473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).