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

C40H53N3O6 — CID 6676620

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

N-[[3-[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide (PubChem CID 6676620) has the molecular formula C40H53N3O6 and a molecular weight of 671.88 g/mol. Its IUPAC name is N-[[3-[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide.

Molecular Properties

• Compound Name: N-[[3-[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide
• PubChem CID: 6676620
• Molecular Formula: C40H53N3O6
• Molecular Weight: 671.88 g/mol
• Exact Mass: 671.39
• IUPAC Name: N-[[3-[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide
• SMILES: O=C(CCCCCCC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](CN4CCCCCCC4)C[C@H](c4ccc(CO)cc4)O3)cc2)c1)NO
• InChI: InChI=1S/C40H53N3O6/c44-29-30-15-17-33(18-16-30)37-26-36(28-43-23-8-4-1-5-9-24-43)48-40(49-37)34-21-19-32(20-22-34)35-12-10-11-31(25-35)27-41-38(45)13-6-2-3-7-14-39(46)42-47/h10-12,15-22,25,36-37,40,44,47H,1-9,13-14,23-24,26-29H2,(H,41,45)(H,42,46)/t36-,37+,40+/m0/s1
• InChIKey: BTFWUXQQDKASIJ-OJSGPSSGSA-N
• XLogP: 7.12
• 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	671.88
LogP ≤ 5	7.12
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-[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide?

The IUPAC name of N-[[3-[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide (CID 6676620) is N-[[3-[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide.

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

The canonical SMILES for N-[[3-[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide is O=C(CCCCCCC(=O)NCc1cccc(-c2ccc([C@@H]3O[C@H](CN4CCCCCCC4)C[C@H](c4ccc(CO)cc4)O3)cc2)c1)NO.

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

The InChIKey is BTFWUXQQDKASIJ-OJSGPSSGSA-N. The full InChI is InChI=1S/C40H53N3O6/c44-29-30-15-17-33(18-16-30)37-26-36(28-43-23-8-4-1-5-9-24-43)48-40(49-37)34-21-19-32(20-22-34)35-12-10-11-31(25-35)27-41-38(45)13-6-2-3-7-14-39(46)42-47/h10-12,15-22,25,36-37,40,44,47H,1-9,13-14,23-24,26-29H2,(H,41,45)(H,42,46)/t36-,37+,40+/m0/s1.

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

N-[[3-[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide has a molecular weight of 671.88 g/mol, XLogP of 7.12, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 6676620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).