N-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]phenyl]-2-chloro-2-[3-[iodo(phenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-4,4-dimethyl-3-oxopentanamide

C43H56ClIN4O5 — CID 88624536

About N-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]phenyl]-2-chloro-2-[3-[iodo(phenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-4,4-dimethyl-3-oxopentanamide

N-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]phenyl]-2-chloro-2-[3-[iodo(phenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-4,4-dimethyl-3-oxopentanamide (PubChem CID 88624536) has the molecular formula C43H56ClIN4O5 and a molecular weight of 871.30 g/mol. Its IUPAC name is N-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]phenyl]-2-chloro-2-[3-[iodo(phenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-4,4-dimethyl-3-oxopentanamide.

Molecular Properties

• Compound Name: N-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]phenyl]-2-chloro-2-[3-[iodo(phenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-4,4-dimethyl-3-oxopentanamide
• PubChem CID: 88624536
• Molecular Formula: C43H56ClIN4O5
• Molecular Weight: 871.30 g/mol
• Exact Mass: 870.30
• IUPAC Name: N-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]phenyl]-2-chloro-2-[3-[iodo(phenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-4,4-dimethyl-3-oxopentanamide
• SMILES: CCC(C)(C)c1ccc(OC(C)CCNc2cccc(NC(=O)C(Cl)(C(=O)C(C)(C)C)N3C(=O)CN(C(I)c4ccccc4)C3=O)c2)c(C(C)(C)CC)c1
• InChI: InChI=1S/C43H56ClIN4O5/c1-11-41(7,8)30-21-22-34(33(25-30)42(9,10)12-2)54-28(3)23-24-46-31-19-16-20-32(26-31)47-38(52)43(44,37(51)40(4,5)6)49-35(50)27-48(39(49)53)36(45)29-17-14-13-15-18-29/h13-22,25-26,28,36,46H,11-12,23-24,27H2,1-10H3,(H,47,52)
• InChIKey: ZLUCMIGGDRZUBT-UHFFFAOYSA-N
• XLogP: 10.22
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.30
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]phenyl]-2-chloro-2-[3-[iodo(phenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-4,4-dimethyl-3-oxopentanamide (CID 88624536) is N-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]phenyl]-2-chloro-2-[3-[iodo(phenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-4,4-dimethyl-3-oxopentanamide.

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

The canonical SMILES for N-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]phenyl]-2-chloro-2-[3-[iodo(phenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-4,4-dimethyl-3-oxopentanamide is CCC(C)(C)c1ccc(OC(C)CCNc2cccc(NC(=O)C(Cl)(C(=O)C(C)(C)C)N3C(=O)CN(C(I)c4ccccc4)C3=O)c2)c(C(C)(C)CC)c1.

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

The InChIKey is ZLUCMIGGDRZUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56ClIN4O5/c1-11-41(7,8)30-21-22-34(33(25-30)42(9,10)12-2)54-28(3)23-24-46-31-19-16-20-32(26-31)47-38(52)43(44,37(51)40(4,5)6)49-35(50)27-48(39(49)53)36(45)29-17-14-13-15-18-29/h13-22,25-26,28,36,46H,11-12,23-24,27H2,1-10H3,(H,47,52).

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

N-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]phenyl]-2-chloro-2-[3-[iodo(phenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-4,4-dimethyl-3-oxopentanamide has a molecular weight of 871.30 g/mol, XLogP of 10.22, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylamino]phenyl]-2-chloro-2-[3-[iodo(phenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-4,4-dimethyl-3-oxopentanamide is sourced from PubChem (CID 88624536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).