N-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide

C38H43N3O6 — CID 6678678

About N-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide

N-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide (PubChem CID 6678678) has the molecular formula C38H43N3O6 and a molecular weight of 637.78 g/mol. Its IUPAC name is N-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide.

Molecular Properties

• Compound Name: N-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide
• PubChem CID: 6678678
• Molecular Formula: C38H43N3O6
• Molecular Weight: 637.78 g/mol
• Exact Mass: 637.32
• IUPAC Name: N-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide
• SMILES: O=C(CCCCC(=O)Nc1ccc([C@@H]2O[C@H](CN(Cc3ccccc3)Cc3ccccc3)C[C@H](c3ccc(CO)cc3)O2)cc1)NO
• InChI: InChI=1S/C38H43N3O6/c42-27-30-15-17-31(18-16-30)35-23-34(26-41(24-28-9-3-1-4-10-28)25-29-11-5-2-6-12-29)46-38(47-35)32-19-21-33(22-20-32)39-36(43)13-7-8-14-37(44)40-45/h1-6,9-12,15-22,34-35,38,42,45H,7-8,13-14,23-27H2,(H,39,43)(H,40,44)/t34-,35+,38+/m0/s1
• InChIKey: RHXJSZXBNRIHDN-FACBKIGESA-N
• XLogP: 6.43
• TPSA: 120.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.78
LogP ≤ 5	6.43
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-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide?

The IUPAC name of N-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide (CID 6678678) is N-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide.

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

The canonical SMILES for N-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide is O=C(CCCCC(=O)Nc1ccc([C@@H]2O[C@H](CN(Cc3ccccc3)Cc3ccccc3)C[C@H](c3ccc(CO)cc3)O2)cc1)NO.

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

The InChIKey is RHXJSZXBNRIHDN-FACBKIGESA-N. The full InChI is InChI=1S/C38H43N3O6/c42-27-30-15-17-31(18-16-30)35-23-34(26-41(24-28-9-3-1-4-10-28)25-29-11-5-2-6-12-29)46-38(47-35)32-19-21-33(22-20-32)39-36(43)13-7-8-14-37(44)40-45/h1-6,9-12,15-22,34-35,38,42,45H,7-8,13-14,23-27H2,(H,39,43)(H,40,44)/t34-,35+,38+/m0/s1.

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

N-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide has a molecular weight of 637.78 g/mol, XLogP of 6.43, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyhexanediamide is sourced from PubChem (CID 6678678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).