(2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4-methylpentanamide

C31H36N4O7 — CID 126026562

About (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4-methylpentanamide

(2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4-methylpentanamide (PubChem CID 126026562) has the molecular formula C31H36N4O7 and a molecular weight of 576.65 g/mol. Its IUPAC name is (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4-methylpentanamide
• PubChem CID: 126026562
• Molecular Formula: C31H36N4O7
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.26
• IUPAC Name: (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4-methylpentanamide
• SMILES: COc1cc(/C=N\NC(=O)[C@@H](CC(C)C)NC(=O)COc2c(C)cccc2C)c([N+](=O)[O-])cc1OCc1ccccc1
• InChI: InChI=1S/C31H36N4O7/c1-20(2)14-25(33-29(36)19-42-30-21(3)10-9-11-22(30)4)31(37)34-32-17-24-15-27(40-5)28(16-26(24)35(38)39)41-18-23-12-7-6-8-13-23/h6-13,15-17,20,25H,14,18-19H2,1-5H3,(H,33,36)(H,34,37)/b32-17-/t25-/m1/s1
• InChIKey: YKUYYJHVLQUOCE-ZKSZTDLPSA-N
• XLogP: 4.86
• TPSA: 141.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4-methylpentanamide?

The IUPAC name of (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4-methylpentanamide (CID 126026562) is (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4-methylpentanamide.

What is the SMILES notation for (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4-methylpentanamide?

The canonical SMILES for (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4-methylpentanamide is COc1cc(/C=N\NC(=O)[C@@H](CC(C)C)NC(=O)COc2c(C)cccc2C)c([N+](=O)[O-])cc1OCc1ccccc1.

What is the InChIKey of (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4-methylpentanamide?

The InChIKey is YKUYYJHVLQUOCE-ZKSZTDLPSA-N. The full InChI is InChI=1S/C31H36N4O7/c1-20(2)14-25(33-29(36)19-42-30-21(3)10-9-11-22(30)4)31(37)34-32-17-24-15-27(40-5)28(16-26(24)35(38)39)41-18-23-12-7-6-8-13-23/h6-13,15-17,20,25H,14,18-19H2,1-5H3,(H,33,36)(H,34,37)/b32-17-/t25-/m1/s1.

What are the key properties of (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4-methylpentanamide?

(2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4-methylpentanamide has a molecular weight of 576.65 g/mol, XLogP of 4.86, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4-methylpentanamide is sourced from PubChem (CID 126026562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).