N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-4,4-dimethyl-3-oxopentanamide

C39H53ClN4O6 — CID 21447918

About N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-4,4-dimethyl-3-oxopentanamide

N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-4,4-dimethyl-3-oxopentanamide (PubChem CID 21447918) has the molecular formula C39H53ClN4O6 and a molecular weight of 709.33 g/mol. Its IUPAC name is N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-4,4-dimethyl-3-oxopentanamide.

Molecular Properties

• Compound Name: N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-4,4-dimethyl-3-oxopentanamide
• PubChem CID: 21447918
• Molecular Formula: C39H53ClN4O6
• Molecular Weight: 709.33 g/mol
• Exact Mass: 708.37
• IUPAC Name: N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-4,4-dimethyl-3-oxopentanamide
• SMILES: CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(Cl)c(NC(=O)C(C(=O)C(C)(C)C)N2C(=O)C3CCCN3C2=O)c1
• InChI: InChI=1S/C39H53ClN4O6/c1-11-29(50-30-19-16-23(38(7,8)12-2)21-25(30)39(9,10)13-3)33(46)41-24-17-18-26(40)27(22-24)42-34(47)31(32(45)37(4,5)6)44-35(48)28-15-14-20-43(28)36(44)49/h16-19,21-22,28-29,31H,11-15,20H2,1-10H3,(H,41,46)(H,42,47)
• InChIKey: UICGUPQZPYWUPN-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.33
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-4,4-dimethyl-3-oxopentanamide?

The IUPAC name of N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-4,4-dimethyl-3-oxopentanamide (CID 21447918) is N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-4,4-dimethyl-3-oxopentanamide.

What is the SMILES notation for N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-4,4-dimethyl-3-oxopentanamide?

The canonical SMILES for N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-4,4-dimethyl-3-oxopentanamide is CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(Cl)c(NC(=O)C(C(=O)C(C)(C)C)N2C(=O)C3CCCN3C2=O)c1.

What is the InChIKey of N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-4,4-dimethyl-3-oxopentanamide?

The InChIKey is UICGUPQZPYWUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53ClN4O6/c1-11-29(50-30-19-16-23(38(7,8)12-2)21-25(30)39(9,10)13-3)33(46)41-24-17-18-26(40)27(22-24)42-34(47)31(32(45)37(4,5)6)44-35(48)28-15-14-20-43(28)36(44)49/h16-19,21-22,28-29,31H,11-15,20H2,1-10H3,(H,41,46)(H,42,47).

What are the key properties of N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-4,4-dimethyl-3-oxopentanamide?

N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-4,4-dimethyl-3-oxopentanamide has a molecular weight of 709.33 g/mol, XLogP of 7.86, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-4,4-dimethyl-3-oxopentanamide is sourced from PubChem (CID 21447918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).