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

C36H45N3O6 — CID 6672450

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

N'-hydroxy-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide (PubChem CID 6672450) has the molecular formula C36H45N3O6 and a molecular weight of 615.77 g/mol. Its IUPAC name is N'-hydroxy-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
• PubChem CID: 6672450
• Molecular Formula: C36H45N3O6
• Molecular Weight: 615.77 g/mol
• Exact Mass: 615.33
• IUPAC Name: N'-hydroxy-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
• SMILES: O=C(CCCCC(=O)NCc1ccccc1-c1ccc([C@H]2O[C@@H](CN3CCCCC3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO
• InChI: InChI=1S/C36H45N3O6/c40-25-26-12-14-28(15-13-26)33-22-31(24-39-20-6-1-7-21-39)44-36(45-33)29-18-16-27(17-19-29)32-9-3-2-8-30(32)23-37-34(41)10-4-5-11-35(42)38-43/h2-3,8-9,12-19,31,33,36,40,43H,1,4-7,10-11,20-25H2,(H,37,41)(H,38,42)/t31-,33+,36+/m1/s1
• InChIKey: JTYMZMNVPWGUPM-YQZOCMGJSA-N
• XLogP: 5.56
• TPSA: 120.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.77
LogP ≤ 5	5.56
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-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide?

The IUPAC name of N'-hydroxy-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide (CID 6672450) is N'-hydroxy-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide.

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

The canonical SMILES for N'-hydroxy-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide is O=C(CCCCC(=O)NCc1ccccc1-c1ccc([C@H]2O[C@@H](CN3CCCCC3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO.

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

The InChIKey is JTYMZMNVPWGUPM-YQZOCMGJSA-N. The full InChI is InChI=1S/C36H45N3O6/c40-25-26-12-14-28(15-13-26)33-22-31(24-39-20-6-1-7-21-39)44-36(45-33)29-18-16-27(17-19-29)32-9-3-2-8-30(32)23-37-34(41)10-4-5-11-35(42)38-43/h2-3,8-9,12-19,31,33,36,40,43H,1,4-7,10-11,20-25H2,(H,37,41)(H,38,42)/t31-,33+,36+/m1/s1.

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

N'-hydroxy-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide has a molecular weight of 615.77 g/mol, XLogP of 5.56, 13 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-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide is sourced from PubChem (CID 6672450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).