2-(2,6-dimethylphenoxy)-N-[3-hydroxy-5-[[1-hydroxy-4-methyl-3-(2-oxo-1,3-diazinan-1-yl)pentyl]amino]-1,6-diphenylhexan-2-yl]acetamide

C38H52N4O5 — CID 123426785

About 2-(2,6-dimethylphenoxy)-N-[3-hydroxy-5-[[1-hydroxy-4-methyl-3-(2-oxo-1,3-diazinan-1-yl)pentyl]amino]-1,6-diphenylhexan-2-yl]acetamide

2-(2,6-dimethylphenoxy)-N-[3-hydroxy-5-[[1-hydroxy-4-methyl-3-(2-oxo-1,3-diazinan-1-yl)pentyl]amino]-1,6-diphenylhexan-2-yl]acetamide (PubChem CID 123426785) has the molecular formula C38H52N4O5 and a molecular weight of 644.86 g/mol. Its IUPAC name is 2-(2,6-dimethylphenoxy)-N-[3-hydroxy-5-[[1-hydroxy-4-methyl-3-(2-oxo-1,3-diazinan-1-yl)pentyl]amino]-1,6-diphenylhexan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(2,6-dimethylphenoxy)-N-[3-hydroxy-5-[[1-hydroxy-4-methyl-3-(2-oxo-1,3-diazinan-1-yl)pentyl]amino]-1,6-diphenylhexan-2-yl]acetamide
• PubChem CID: 123426785
• Molecular Formula: C38H52N4O5
• Molecular Weight: 644.86 g/mol
• Exact Mass: 644.39
• IUPAC Name: 2-(2,6-dimethylphenoxy)-N-[3-hydroxy-5-[[1-hydroxy-4-methyl-3-(2-oxo-1,3-diazinan-1-yl)pentyl]amino]-1,6-diphenylhexan-2-yl]acetamide
• SMILES: Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(O)CC(C(C)C)N1CCCNC1=O
• InChI: InChI=1S/C38H52N4O5/c1-26(2)33(42-20-12-19-39-38(42)46)24-35(44)40-31(21-29-15-7-5-8-16-29)23-34(43)32(22-30-17-9-6-10-18-30)41-36(45)25-47-37-27(3)13-11-14-28(37)4/h5-11,13-18,26,31-35,40,43-44H,12,19-25H2,1-4H3,(H,39,46)(H,41,45)
• InChIKey: AKVZLNDYXGOYBS-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 123.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.86
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenoxy)-N-[3-hydroxy-5-[[1-hydroxy-4-methyl-3-(2-oxo-1,3-diazinan-1-yl)pentyl]amino]-1,6-diphenylhexan-2-yl]acetamide?

The IUPAC name of 2-(2,6-dimethylphenoxy)-N-[3-hydroxy-5-[[1-hydroxy-4-methyl-3-(2-oxo-1,3-diazinan-1-yl)pentyl]amino]-1,6-diphenylhexan-2-yl]acetamide (CID 123426785) is 2-(2,6-dimethylphenoxy)-N-[3-hydroxy-5-[[1-hydroxy-4-methyl-3-(2-oxo-1,3-diazinan-1-yl)pentyl]amino]-1,6-diphenylhexan-2-yl]acetamide.

What is the SMILES notation for 2-(2,6-dimethylphenoxy)-N-[3-hydroxy-5-[[1-hydroxy-4-methyl-3-(2-oxo-1,3-diazinan-1-yl)pentyl]amino]-1,6-diphenylhexan-2-yl]acetamide?

The canonical SMILES for 2-(2,6-dimethylphenoxy)-N-[3-hydroxy-5-[[1-hydroxy-4-methyl-3-(2-oxo-1,3-diazinan-1-yl)pentyl]amino]-1,6-diphenylhexan-2-yl]acetamide is Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(O)CC(C(C)C)N1CCCNC1=O.

What is the InChIKey of 2-(2,6-dimethylphenoxy)-N-[3-hydroxy-5-[[1-hydroxy-4-methyl-3-(2-oxo-1,3-diazinan-1-yl)pentyl]amino]-1,6-diphenylhexan-2-yl]acetamide?

The InChIKey is AKVZLNDYXGOYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N4O5/c1-26(2)33(42-20-12-19-39-38(42)46)24-35(44)40-31(21-29-15-7-5-8-16-29)23-34(43)32(22-30-17-9-6-10-18-30)41-36(45)25-47-37-27(3)13-11-14-28(37)4/h5-11,13-18,26,31-35,40,43-44H,12,19-25H2,1-4H3,(H,39,46)(H,41,45).

What are the key properties of 2-(2,6-dimethylphenoxy)-N-[3-hydroxy-5-[[1-hydroxy-4-methyl-3-(2-oxo-1,3-diazinan-1-yl)pentyl]amino]-1,6-diphenylhexan-2-yl]acetamide?

2-(2,6-dimethylphenoxy)-N-[3-hydroxy-5-[[1-hydroxy-4-methyl-3-(2-oxo-1,3-diazinan-1-yl)pentyl]amino]-1,6-diphenylhexan-2-yl]acetamide has a molecular weight of 644.86 g/mol, XLogP of 4.51, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dimethylphenoxy)-N-[3-hydroxy-5-[[1-hydroxy-4-methyl-3-(2-oxo-1,3-diazinan-1-yl)pentyl]amino]-1,6-diphenylhexan-2-yl]acetamide is sourced from PubChem (CID 123426785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).