N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-2-(3-methyl-2,5-dioxo-4-phenylmethoxyimidazolidin-1-yl)-3-oxopentanamide

C44H57ClN4O7 — CID 21435727

About N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-2-(3-methyl-2,5-dioxo-4-phenylmethoxyimidazolidin-1-yl)-3-oxopentanamide

N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-2-(3-methyl-2,5-dioxo-4-phenylmethoxyimidazolidin-1-yl)-3-oxopentanamide (PubChem CID 21435727) has the molecular formula C44H57ClN4O7 and a molecular weight of 789.41 g/mol. Its IUPAC name is N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-2-(3-methyl-2,5-dioxo-4-phenylmethoxyimidazolidin-1-yl)-3-oxopentanamide.

Molecular Properties

• Compound Name: N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-2-(3-methyl-2,5-dioxo-4-phenylmethoxyimidazolidin-1-yl)-3-oxopentanamide
• PubChem CID: 21435727
• Molecular Formula: C44H57ClN4O7
• Molecular Weight: 789.41 g/mol
• Exact Mass: 788.39
• IUPAC Name: N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-2-(3-methyl-2,5-dioxo-4-phenylmethoxyimidazolidin-1-yl)-3-oxopentanamide
• SMILES: CCC(C)(C)c1ccc(OCCCC(=O)Nc2cccc(NC(=O)C(Cl)(C(=O)C(C)(C)C)N3C(=O)C(OCc4ccccc4)N(C)C3=O)c2)c(C(C)(C)CC)c1
• InChI: InChI=1S/C44H57ClN4O7/c1-11-42(6,7)30-23-24-34(33(26-30)43(8,9)12-2)55-25-17-22-35(50)46-31-20-16-21-32(27-31)47-39(53)44(45,38(52)41(3,4)5)49-36(51)37(48(10)40(49)54)56-28-29-18-14-13-15-19-29/h13-16,18-21,23-24,26-27,37H,11-12,17,22,25,28H2,1-10H3,(H,46,50)(H,47,53)
• InChIKey: DUBSKVRMPKNAGK-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 134.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.41
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-2-(3-methyl-2,5-dioxo-4-phenylmethoxyimidazolidin-1-yl)-3-oxopentanamide?

The IUPAC name of N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-2-(3-methyl-2,5-dioxo-4-phenylmethoxyimidazolidin-1-yl)-3-oxopentanamide (CID 21435727) is N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-2-(3-methyl-2,5-dioxo-4-phenylmethoxyimidazolidin-1-yl)-3-oxopentanamide.

What is the SMILES notation for N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-2-(3-methyl-2,5-dioxo-4-phenylmethoxyimidazolidin-1-yl)-3-oxopentanamide?

The canonical SMILES for N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-2-(3-methyl-2,5-dioxo-4-phenylmethoxyimidazolidin-1-yl)-3-oxopentanamide is CCC(C)(C)c1ccc(OCCCC(=O)Nc2cccc(NC(=O)C(Cl)(C(=O)C(C)(C)C)N3C(=O)C(OCc4ccccc4)N(C)C3=O)c2)c(C(C)(C)CC)c1.

What is the InChIKey of N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-2-(3-methyl-2,5-dioxo-4-phenylmethoxyimidazolidin-1-yl)-3-oxopentanamide?

The InChIKey is DUBSKVRMPKNAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57ClN4O7/c1-11-42(6,7)30-23-24-34(33(26-30)43(8,9)12-2)55-25-17-22-35(50)46-31-20-16-21-32(27-31)47-39(53)44(45,38(52)41(3,4)5)49-36(51)37(48(10)40(49)54)56-28-29-18-14-13-15-19-29/h13-16,18-21,23-24,26-27,37H,11-12,17,22,25,28H2,1-10H3,(H,46,50)(H,47,53).

What are the key properties of N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-2-(3-methyl-2,5-dioxo-4-phenylmethoxyimidazolidin-1-yl)-3-oxopentanamide?

N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-2-(3-methyl-2,5-dioxo-4-phenylmethoxyimidazolidin-1-yl)-3-oxopentanamide has a molecular weight of 789.41 g/mol, XLogP of 8.79, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-chloro-4,4-dimethyl-2-(3-methyl-2,5-dioxo-4-phenylmethoxyimidazolidin-1-yl)-3-oxopentanamide is sourced from PubChem (CID 21435727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).