2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-[2-chloro-5-[1-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]propoxymethylamino]phenyl]-4,4-dimethyl-3-oxopentanamide

C41H53ClN4O7 — CID 20722333

About 2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-[2-chloro-5-[1-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]propoxymethylamino]phenyl]-4,4-dimethyl-3-oxopentanamide

2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-[2-chloro-5-[1-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]propoxymethylamino]phenyl]-4,4-dimethyl-3-oxopentanamide (PubChem CID 20722333) has the molecular formula C41H53ClN4O7 and a molecular weight of 749.35 g/mol. Its IUPAC name is 2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-[2-chloro-5-[1-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]propoxymethylamino]phenyl]-4,4-dimethyl-3-oxopentanamide.

Molecular Properties

• Compound Name: 2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-[2-chloro-5-[1-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]propoxymethylamino]phenyl]-4,4-dimethyl-3-oxopentanamide
• PubChem CID: 20722333
• Molecular Formula: C41H53ClN4O7
• Molecular Weight: 749.35 g/mol
• Exact Mass: 748.36
• IUPAC Name: 2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-[2-chloro-5-[1-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]propoxymethylamino]phenyl]-4,4-dimethyl-3-oxopentanamide
• SMILES: CCOC1C(=O)N(C(C(=O)Nc2cc(NCOC(CC)Oc3ccc(C)cc3C(C)(C)CC)ccc2Cl)C(=O)C(C)(C)C)C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C41H53ClN4O7/c1-10-33(53-32-21-18-26(4)22-29(32)41(8,9)11-2)52-25-43-28-19-20-30(42)31(23-28)44-36(48)34(35(47)40(5,6)7)46-37(49)38(51-12-3)45(39(46)50)24-27-16-14-13-15-17-27/h13-23,33-34,38,43H,10-12,24-25H2,1-9H3,(H,44,48)
• InChIKey: MVEXPEUHXBIERY-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 126.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.35
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-[2-chloro-5-[1-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]propoxymethylamino]phenyl]-4,4-dimethyl-3-oxopentanamide (CID 20722333) is 2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-[2-chloro-5-[1-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]propoxymethylamino]phenyl]-4,4-dimethyl-3-oxopentanamide.

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

The canonical SMILES for 2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-[2-chloro-5-[1-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]propoxymethylamino]phenyl]-4,4-dimethyl-3-oxopentanamide is CCOC1C(=O)N(C(C(=O)Nc2cc(NCOC(CC)Oc3ccc(C)cc3C(C)(C)CC)ccc2Cl)C(=O)C(C)(C)C)C(=O)N1Cc1ccccc1.

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

The InChIKey is MVEXPEUHXBIERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53ClN4O7/c1-10-33(53-32-21-18-26(4)22-29(32)41(8,9)11-2)52-25-43-28-19-20-30(42)31(23-28)44-36(48)34(35(47)40(5,6)7)46-37(49)38(51-12-3)45(39(46)50)24-27-16-14-13-15-17-27/h13-23,33-34,38,43H,10-12,24-25H2,1-9H3,(H,44,48).

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

2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-[2-chloro-5-[1-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]propoxymethylamino]phenyl]-4,4-dimethyl-3-oxopentanamide has a molecular weight of 749.35 g/mol, XLogP of 8.29, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-[2-chloro-5-[1-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]propoxymethylamino]phenyl]-4,4-dimethyl-3-oxopentanamide is sourced from PubChem (CID 20722333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).