2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylpentanoic acid;[3-(1,2,4-triazol-1-yl)phenyl]methanamine

C26H35N7O5 — CID 175064493

About 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylpentanoic acid;[3-(1,2,4-triazol-1-yl)phenyl]methanamine

2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylpentanoic acid;[3-(1,2,4-triazol-1-yl)phenyl]methanamine (PubChem CID 175064493) has the molecular formula C26H35N7O5 and a molecular weight of 525.61 g/mol. Its IUPAC name is 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylpentanoic acid;[3-(1,2,4-triazol-1-yl)phenyl]methanamine.

Molecular Properties

• Compound Name: 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylpentanoic acid;[3-(1,2,4-triazol-1-yl)phenyl]methanamine
• PubChem CID: 175064493
• Molecular Formula: C26H35N7O5
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.27
• IUPAC Name: 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylpentanoic acid;[3-(1,2,4-triazol-1-yl)phenyl]methanamine
• SMILES: COc1ccc(CC(=O)N/C(N)=N/C(CC(C)C)C(=O)O)cc1OC.NCc1cccc(-n2cncn2)c1
• InChI: InChI=1S/C17H25N3O5.C9H10N4/c1-10(2)7-12(16(22)23)19-17(18)20-15(21)9-11-5-6-13(24-3)14(8-11)25-4;10-5-8-2-1-3-9(4-8)13-7-11-6-12-13/h5-6,8,10,12H,7,9H2,1-4H3,(H,22,23)(H3,18,19,20,21);1-4,6-7H,5,10H2
• InChIKey: LGWCKXXGQBTIOZ-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 179.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylpentanoic acid;[3-(1,2,4-triazol-1-yl)phenyl]methanamine?

The IUPAC name of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylpentanoic acid;[3-(1,2,4-triazol-1-yl)phenyl]methanamine (CID 175064493) is 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylpentanoic acid;[3-(1,2,4-triazol-1-yl)phenyl]methanamine.

What is the SMILES notation for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylpentanoic acid;[3-(1,2,4-triazol-1-yl)phenyl]methanamine?

The canonical SMILES for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylpentanoic acid;[3-(1,2,4-triazol-1-yl)phenyl]methanamine is COc1ccc(CC(=O)N/C(N)=N/C(CC(C)C)C(=O)O)cc1OC.NCc1cccc(-n2cncn2)c1.

What is the InChIKey of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylpentanoic acid;[3-(1,2,4-triazol-1-yl)phenyl]methanamine?

The InChIKey is LGWCKXXGQBTIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5.C9H10N4/c1-10(2)7-12(16(22)23)19-17(18)20-15(21)9-11-5-6-13(24-3)14(8-11)25-4;10-5-8-2-1-3-9(4-8)13-7-11-6-12-13/h5-6,8,10,12H,7,9H2,1-4H3,(H,22,23)(H3,18,19,20,21);1-4,6-7H,5,10H2.

What are the key properties of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylpentanoic acid;[3-(1,2,4-triazol-1-yl)phenyl]methanamine?

2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylpentanoic acid;[3-(1,2,4-triazol-1-yl)phenyl]methanamine has a molecular weight of 525.61 g/mol, XLogP of 1.90, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-4-methylpentanoic acid;[3-(1,2,4-triazol-1-yl)phenyl]methanamine is sourced from PubChem (CID 175064493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).