N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-methoxyphenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide

C39H55N3O8 — CID 23525004

About N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-methoxyphenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide

N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-methoxyphenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide (PubChem CID 23525004) has the molecular formula C39H55N3O8 and a molecular weight of 693.88 g/mol. Its IUPAC name is N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-methoxyphenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide.

Molecular Properties

• Compound Name: N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-methoxyphenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide
• PubChem CID: 23525004
• Molecular Formula: C39H55N3O8
• Molecular Weight: 693.88 g/mol
• Exact Mass: 693.40
• IUPAC Name: N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-methoxyphenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide
• SMILES: CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(OC)c(NC(=O)C(C(=O)C(C)(C)C)N2C(=O)OC(C)(C)C2=O)c1
• InChI: InChI=1S/C39H55N3O8/c1-14-27(49-28-19-17-23(37(7,8)15-2)21-25(28)38(9,10)16-3)32(44)40-24-18-20-29(48-13)26(22-24)41-33(45)30(31(43)36(4,5)6)42-34(46)39(11,12)50-35(42)47/h17-22,27,30H,14-16H2,1-13H3,(H,40,44)(H,41,45)
• InChIKey: RMKWDQULDZZGPF-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 140.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.88
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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-methoxyphenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide?

The IUPAC name of N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-methoxyphenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide (CID 23525004) is N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-methoxyphenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-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-methoxyphenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide?

The canonical SMILES for N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-methoxyphenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide is CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(OC)c(NC(=O)C(C(=O)C(C)(C)C)N2C(=O)OC(C)(C)C2=O)c1.

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

The InChIKey is RMKWDQULDZZGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55N3O8/c1-14-27(49-28-19-17-23(37(7,8)15-2)21-25(28)38(9,10)16-3)32(44)40-24-18-20-29(48-13)26(22-24)41-33(45)30(31(43)36(4,5)6)42-34(46)39(11,12)50-35(42)47/h17-22,27,30H,14-16H2,1-13H3,(H,40,44)(H,41,45).

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

N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-methoxyphenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide has a molecular weight of 693.88 g/mol, XLogP of 7.55, 14 rotatable bonds, 2 hydrogen bond donors, and 8 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-methoxyphenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide is sourced from PubChem (CID 23525004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).