2-(3-butyl-2,5-dioxoimidazolidin-1-yl)-N-[5-[2-(3-hydroxycyclohexen-1-yl)propanoylamino]-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide

C30H42N4O7 — CID 11961053

About 2-(3-butyl-2,5-dioxoimidazolidin-1-yl)-N-[5-[2-(3-hydroxycyclohexen-1-yl)propanoylamino]-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide

2-(3-butyl-2,5-dioxoimidazolidin-1-yl)-N-[5-[2-(3-hydroxycyclohexen-1-yl)propanoylamino]-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide (PubChem CID 11961053) has the molecular formula C30H42N4O7 and a molecular weight of 570.69 g/mol. Its IUPAC name is 2-(3-butyl-2,5-dioxoimidazolidin-1-yl)-N-[5-[2-(3-hydroxycyclohexen-1-yl)propanoylamino]-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide.

Molecular Properties

• Compound Name: 2-(3-butyl-2,5-dioxoimidazolidin-1-yl)-N-[5-[2-(3-hydroxycyclohexen-1-yl)propanoylamino]-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide
• PubChem CID: 11961053
• Molecular Formula: C30H42N4O7
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.31
• IUPAC Name: 2-(3-butyl-2,5-dioxoimidazolidin-1-yl)-N-[5-[2-(3-hydroxycyclohexen-1-yl)propanoylamino]-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide
• SMILES: CCCCN1CC(=O)N(C(C(=O)Nc2cc(NC(=O)C(C)C3=CC(O)CCC3)ccc2OC)C(=O)C(C)(C)C)C1=O
• InChI: InChI=1S/C30H42N4O7/c1-7-8-14-33-17-24(36)34(29(33)40)25(26(37)30(3,4)5)28(39)32-22-16-20(12-13-23(22)41-6)31-27(38)18(2)19-10-9-11-21(35)15-19/h12-13,15-16,18,21,25,35H,7-11,14,17H2,1-6H3,(H,31,38)(H,32,39)
• InChIKey: NMLKSWKEEVTTJS-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 145.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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-butyl-2,5-dioxoimidazolidin-1-yl)-N-[5-[2-(3-hydroxycyclohexen-1-yl)propanoylamino]-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide?

The IUPAC name of 2-(3-butyl-2,5-dioxoimidazolidin-1-yl)-N-[5-[2-(3-hydroxycyclohexen-1-yl)propanoylamino]-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide (CID 11961053) is 2-(3-butyl-2,5-dioxoimidazolidin-1-yl)-N-[5-[2-(3-hydroxycyclohexen-1-yl)propanoylamino]-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide.

What is the SMILES notation for 2-(3-butyl-2,5-dioxoimidazolidin-1-yl)-N-[5-[2-(3-hydroxycyclohexen-1-yl)propanoylamino]-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide?

The canonical SMILES for 2-(3-butyl-2,5-dioxoimidazolidin-1-yl)-N-[5-[2-(3-hydroxycyclohexen-1-yl)propanoylamino]-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide is CCCCN1CC(=O)N(C(C(=O)Nc2cc(NC(=O)C(C)C3=CC(O)CCC3)ccc2OC)C(=O)C(C)(C)C)C1=O.

What is the InChIKey of 2-(3-butyl-2,5-dioxoimidazolidin-1-yl)-N-[5-[2-(3-hydroxycyclohexen-1-yl)propanoylamino]-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide?

The InChIKey is NMLKSWKEEVTTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O7/c1-7-8-14-33-17-24(36)34(29(33)40)25(26(37)30(3,4)5)28(39)32-22-16-20(12-13-23(22)41-6)31-27(38)18(2)19-10-9-11-21(35)15-19/h12-13,15-16,18,21,25,35H,7-11,14,17H2,1-6H3,(H,31,38)(H,32,39).

What are the key properties of 2-(3-butyl-2,5-dioxoimidazolidin-1-yl)-N-[5-[2-(3-hydroxycyclohexen-1-yl)propanoylamino]-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide?

2-(3-butyl-2,5-dioxoimidazolidin-1-yl)-N-[5-[2-(3-hydroxycyclohexen-1-yl)propanoylamino]-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide has a molecular weight of 570.69 g/mol, XLogP of 3.73, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-butyl-2,5-dioxoimidazolidin-1-yl)-N-[5-[2-(3-hydroxycyclohexen-1-yl)propanoylamino]-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide is sourced from PubChem (CID 11961053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).