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

C23H27BrClN3O5 — CID 126019141

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

(2S)-N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanamide (PubChem CID 126019141) has the molecular formula C23H27BrClN3O5 and a molecular weight of 540.84 g/mol. Its IUPAC name is (2S)-N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanamide
• PubChem CID: 126019141
• Molecular Formula: C23H27BrClN3O5
• Molecular Weight: 540.84 g/mol
• Exact Mass: 539.08
• IUPAC Name: (2S)-N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanamide
• SMILES: COc1cc(OC)c(/C=N\NC(=O)[C@H](CC(C)C)NC(=O)COc2ccc(Cl)cc2)cc1Br
• InChI: InChI=1S/C23H27BrClN3O5/c1-14(2)9-19(27-22(29)13-33-17-7-5-16(25)6-8-17)23(30)28-26-12-15-10-18(24)21(32-4)11-20(15)31-3/h5-8,10-12,14,19H,9,13H2,1-4H3,(H,27,29)(H,28,30)/b26-12-/t19-/m0/s1
• InChIKey: ITONLTJHIPYBTO-ZRNHNWMXSA-N
• XLogP: 4.18
• TPSA: 98.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.84
LogP ≤ 5	4.18
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-(4-chlorophenoxy)acetyl]amino]-4-methylpentanamide?

The IUPAC name of (2S)-N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanamide (CID 126019141) is (2S)-N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanamide.

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

The canonical SMILES for (2S)-N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanamide is COc1cc(OC)c(/C=N\NC(=O)[C@H](CC(C)C)NC(=O)COc2ccc(Cl)cc2)cc1Br.

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

The InChIKey is ITONLTJHIPYBTO-ZRNHNWMXSA-N. The full InChI is InChI=1S/C23H27BrClN3O5/c1-14(2)9-19(27-22(29)13-33-17-7-5-16(25)6-8-17)23(30)28-26-12-15-10-18(24)21(32-4)11-20(15)31-3/h5-8,10-12,14,19H,9,13H2,1-4H3,(H,27,29)(H,28,30)/b26-12-/t19-/m0/s1.

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

(2S)-N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanamide has a molecular weight of 540.84 g/mol, XLogP of 4.18, 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-(4-chlorophenoxy)acetyl]amino]-4-methylpentanamide is sourced from PubChem (CID 126019141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).