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

C46H67N3O6 — CID 6675771

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

N-[[3-[3-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide (PubChem CID 6675771) has the molecular formula C46H67N3O6 and a molecular weight of 758.06 g/mol. Its IUPAC name is N-[[3-[3-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide.

Molecular Properties

• Compound Name: N-[[3-[3-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide
• PubChem CID: 6675771
• Molecular Formula: C46H67N3O6
• Molecular Weight: 758.06 g/mol
• Exact Mass: 757.50
• IUPAC Name: N-[[3-[3-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide
• SMILES: CCCCCCCCN(CCCCCCCC)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(-c3cccc(CNC(=O)CCCC(=O)NO)c3)c2)O1
• InChI: InChI=1S/C46H67N3O6/c1-3-5-7-9-11-13-28-49(29-14-12-10-8-6-4-2)34-42-32-43(38-26-24-36(35-50)25-27-38)55-46(54-42)41-21-16-20-40(31-41)39-19-15-18-37(30-39)33-47-44(51)22-17-23-45(52)48-53/h15-16,18-21,24-27,30-31,42-43,46,50,53H,3-14,17,22-23,28-29,32-35H2,1-2H3,(H,47,51)(H,48,52)/t42-,43+,46+/m1/s1
• InChIKey: NFBJDJDTXJMNPE-IQXPGNSMSA-N
• XLogP: 9.71
• TPSA: 120.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.06
LogP ≤ 5	9.71
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-[[3-[3-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide?

The IUPAC name of N-[[3-[3-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide (CID 6675771) is N-[[3-[3-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide.

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

The canonical SMILES for N-[[3-[3-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide is CCCCCCCCN(CCCCCCCC)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(-c3cccc(CNC(=O)CCCC(=O)NO)c3)c2)O1.

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

The InChIKey is NFBJDJDTXJMNPE-IQXPGNSMSA-N. The full InChI is InChI=1S/C46H67N3O6/c1-3-5-7-9-11-13-28-49(29-14-12-10-8-6-4-2)34-42-32-43(38-26-24-36(35-50)25-27-38)55-46(54-42)41-21-16-20-40(31-41)39-19-15-18-37(30-39)33-47-44(51)22-17-23-45(52)48-53/h15-16,18-21,24-27,30-31,42-43,46,50,53H,3-14,17,22-23,28-29,32-35H2,1-2H3,(H,47,51)(H,48,52)/t42-,43+,46+/m1/s1.

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

N-[[3-[3-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide has a molecular weight of 758.06 g/mol, XLogP of 9.71, 26 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxypentanediamide is sourced from PubChem (CID 6675771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).