5-amino-4-hydroxy-7-[[3-(4-methoxybutanoyl)-4-methylphenyl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide

C31H52N2O5 — CID 72555938

About 5-amino-4-hydroxy-7-[[3-(4-methoxybutanoyl)-4-methylphenyl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide

5-amino-4-hydroxy-7-[[3-(4-methoxybutanoyl)-4-methylphenyl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide (PubChem CID 72555938) has the molecular formula C31H52N2O5 and a molecular weight of 532.77 g/mol. Its IUPAC name is 5-amino-4-hydroxy-7-[[3-(4-methoxybutanoyl)-4-methylphenyl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide.

Molecular Properties

• Compound Name: 5-amino-4-hydroxy-7-[[3-(4-methoxybutanoyl)-4-methylphenyl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide
• PubChem CID: 72555938
• Molecular Formula: C31H52N2O5
• Molecular Weight: 532.77 g/mol
• Exact Mass: 532.39
• IUPAC Name: 5-amino-4-hydroxy-7-[[3-(4-methoxybutanoyl)-4-methylphenyl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide
• SMILES: COCCCC(=O)c1cc(CC(CC(N)C(O)CC(C(=O)NC2CCOCC2)C(C)C)C(C)C)ccc1C
• InChI: InChI=1S/C31H52N2O5/c1-20(2)24(16-23-10-9-22(5)27(17-23)29(34)8-7-13-37-6)18-28(32)30(35)19-26(21(3)4)31(36)33-25-11-14-38-15-12-25/h9-10,17,20-21,24-26,28,30,35H,7-8,11-16,18-19,32H2,1-6H3,(H,33,36)
• InChIKey: JUAUDICTAGPTFD-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 110.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.77
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-hydroxy-7-[[3-(4-methoxybutanoyl)-4-methylphenyl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide?

The IUPAC name of 5-amino-4-hydroxy-7-[[3-(4-methoxybutanoyl)-4-methylphenyl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide (CID 72555938) is 5-amino-4-hydroxy-7-[[3-(4-methoxybutanoyl)-4-methylphenyl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide.

What is the SMILES notation for 5-amino-4-hydroxy-7-[[3-(4-methoxybutanoyl)-4-methylphenyl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide?

The canonical SMILES for 5-amino-4-hydroxy-7-[[3-(4-methoxybutanoyl)-4-methylphenyl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide is COCCCC(=O)c1cc(CC(CC(N)C(O)CC(C(=O)NC2CCOCC2)C(C)C)C(C)C)ccc1C.

What is the InChIKey of 5-amino-4-hydroxy-7-[[3-(4-methoxybutanoyl)-4-methylphenyl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide?

The InChIKey is JUAUDICTAGPTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52N2O5/c1-20(2)24(16-23-10-9-22(5)27(17-23)29(34)8-7-13-37-6)18-28(32)30(35)19-26(21(3)4)31(36)33-25-11-14-38-15-12-25/h9-10,17,20-21,24-26,28,30,35H,7-8,11-16,18-19,32H2,1-6H3,(H,33,36).

What are the key properties of 5-amino-4-hydroxy-7-[[3-(4-methoxybutanoyl)-4-methylphenyl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide?

5-amino-4-hydroxy-7-[[3-(4-methoxybutanoyl)-4-methylphenyl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide has a molecular weight of 532.77 g/mol, XLogP of 4.45, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-4-hydroxy-7-[[3-(4-methoxybutanoyl)-4-methylphenyl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide is sourced from PubChem (CID 72555938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).