(2S)-N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylpentanamide

C25H32BrN3O5 — CID 126024842

About (2S)-N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylpentanamide

(2S)-N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylpentanamide (PubChem CID 126024842) has the molecular formula C25H32BrN3O5 and a molecular weight of 534.45 g/mol. Its IUPAC name is (2S)-N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylpentanamide
• PubChem CID: 126024842
• Molecular Formula: C25H32BrN3O5
• Molecular Weight: 534.45 g/mol
• Exact Mass: 533.15
• IUPAC Name: (2S)-N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylpentanamide
• SMILES: COc1cc(OC)c(/C=N\NC(=O)[C@H](CC(C)C)NC(=O)COc2c(C)cccc2C)cc1Br
• InChI: InChI=1S/C25H32BrN3O5/c1-15(2)10-20(28-23(30)14-34-24-16(3)8-7-9-17(24)4)25(31)29-27-13-18-11-19(26)22(33-6)12-21(18)32-5/h7-9,11-13,15,20H,10,14H2,1-6H3,(H,28,30)(H,29,31)/b27-13-/t20-/m0/s1
• InChIKey: UCYNCZOZNWGIEI-PLNVPOSRSA-N
• XLogP: 4.14
• TPSA: 98.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.45
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylpentanamide?

The IUPAC name of (2S)-N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylpentanamide (CID 126024842) is (2S)-N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylpentanamide.

What is the SMILES notation for (2S)-N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylpentanamide?

The canonical SMILES for (2S)-N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylpentanamide is COc1cc(OC)c(/C=N\NC(=O)[C@H](CC(C)C)NC(=O)COc2c(C)cccc2C)cc1Br.

What is the InChIKey of (2S)-N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylpentanamide?

The InChIKey is UCYNCZOZNWGIEI-PLNVPOSRSA-N. The full InChI is InChI=1S/C25H32BrN3O5/c1-15(2)10-20(28-23(30)14-34-24-16(3)8-7-9-17(24)4)25(31)29-27-13-18-11-19(26)22(33-6)12-21(18)32-5/h7-9,11-13,15,20H,10,14H2,1-6H3,(H,28,30)(H,29,31)/b27-13-/t20-/m0/s1.

What are the key properties of (2S)-N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylpentanamide?

(2S)-N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylpentanamide has a molecular weight of 534.45 g/mol, XLogP of 4.14, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylpentanamide is sourced from PubChem (CID 126024842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).