N'-hydroxy-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide

C40H47N3O6 — CID 5011263

About N'-hydroxy-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide

N'-hydroxy-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide (PubChem CID 5011263) has the molecular formula C40H47N3O6 and a molecular weight of 665.83 g/mol. Its IUPAC name is N'-hydroxy-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
• PubChem CID: 5011263
• Molecular Formula: C40H47N3O6
• Molecular Weight: 665.83 g/mol
• Exact Mass: 665.35
• IUPAC Name: N'-hydroxy-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
• SMILES: CC(c1ccccc1)N(C)CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3ccccc3CNC(=O)CCCCC(=O)NO)cc2)O1
• InChI: InChI=1S/C40H47N3O6/c1-28(30-10-4-3-5-11-30)43(2)26-35-24-37(32-18-16-29(27-44)17-19-32)49-40(48-35)33-22-20-31(21-23-33)36-13-7-6-12-34(36)25-41-38(45)14-8-9-15-39(46)42-47/h3-7,10-13,16-23,28,35,37,40,44,47H,8-9,14-15,24-27H2,1-2H3,(H,41,45)(H,42,46)
• InChIKey: AQRJJKUEKWIMGC-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 120.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.83
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide?

The IUPAC name of N'-hydroxy-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide (CID 5011263) is N'-hydroxy-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide.

What is the SMILES notation for N'-hydroxy-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide?

The canonical SMILES for N'-hydroxy-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide is CC(c1ccccc1)N(C)CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3ccccc3CNC(=O)CCCCC(=O)NO)cc2)O1.

What is the InChIKey of N'-hydroxy-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide?

The InChIKey is AQRJJKUEKWIMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N3O6/c1-28(30-10-4-3-5-11-30)43(2)26-35-24-37(32-18-16-29(27-44)17-19-32)49-40(48-35)33-22-20-31(21-23-33)36-13-7-6-12-34(36)25-41-38(45)14-8-9-15-39(46)42-47/h3-7,10-13,16-23,28,35,37,40,44,47H,8-9,14-15,24-27H2,1-2H3,(H,41,45)(H,42,46).

What are the key properties of N'-hydroxy-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide?

N'-hydroxy-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide has a molecular weight of 665.83 g/mol, XLogP of 6.77, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide is sourced from PubChem (CID 5011263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).