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

C34H43N3O6 — CID 6673713

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

N'-hydroxy-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide (PubChem CID 6673713) has the molecular formula C34H43N3O6 and a molecular weight of 589.73 g/mol. Its IUPAC name is N'-hydroxy-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide
• PubChem CID: 6673713
• Molecular Formula: C34H43N3O6
• Molecular Weight: 589.73 g/mol
• Exact Mass: 589.32
• IUPAC Name: N'-hydroxy-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide
• SMILES: C[C@@H](c1ccccc1)N(C)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(NC(=O)CCCCCC(=O)NO)cc2)O1
• InChI: InChI=1S/C34H43N3O6/c1-24(26-9-5-3-6-10-26)37(2)22-30-21-31(27-15-13-25(23-38)14-16-27)43-34(42-30)28-17-19-29(20-18-28)35-32(39)11-7-4-8-12-33(40)36-41/h3,5-6,9-10,13-20,24,30-31,34,38,41H,4,7-8,11-12,21-23H2,1-2H3,(H,35,39)(H,36,40)/t24-,30+,31-,34-/m0/s1
• InChIKey: CNMXJVJVXFNRRU-HOOQMPIRSA-N
• XLogP: 5.81
• TPSA: 120.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.73
LogP ≤ 5	5.81
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-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide?

The IUPAC name of N'-hydroxy-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide (CID 6673713) is N'-hydroxy-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide.

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

The canonical SMILES for N'-hydroxy-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide is C[C@@H](c1ccccc1)N(C)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(NC(=O)CCCCCC(=O)NO)cc2)O1.

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

The InChIKey is CNMXJVJVXFNRRU-HOOQMPIRSA-N. The full InChI is InChI=1S/C34H43N3O6/c1-24(26-9-5-3-6-10-26)37(2)22-30-21-31(27-15-13-25(23-38)14-16-27)43-34(42-30)28-17-19-29(20-18-28)35-32(39)11-7-4-8-12-33(40)36-41/h3,5-6,9-10,13-20,24,30-31,34,38,41H,4,7-8,11-12,21-23H2,1-2H3,(H,35,39)(H,36,40)/t24-,30+,31-,34-/m0/s1.

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

N'-hydroxy-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide has a molecular weight of 589.73 g/mol, XLogP of 5.81, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide is sourced from PubChem (CID 6673713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).