N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide

C34H43N3O7 — CID 3887668

About N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide

N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide (PubChem CID 3887668) has the molecular formula C34H43N3O7 and a molecular weight of 605.73 g/mol. Its IUPAC name is N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
• PubChem CID: 3887668
• Molecular Formula: C34H43N3O7
• Molecular Weight: 605.73 g/mol
• Exact Mass: 605.31
• IUPAC Name: N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
• SMILES: CC(C(O)c1ccccc1)N(C)CC1CC(c2ccc(CO)cc2)OC(c2ccc(NC(=O)CCCCC(=O)NO)cc2)O1
• InChI: InChI=1S/C34H43N3O7/c1-23(33(41)26-8-4-3-5-9-26)37(2)21-29-20-30(25-14-12-24(22-38)13-15-25)44-34(43-29)27-16-18-28(19-17-27)35-31(39)10-6-7-11-32(40)36-42/h3-5,8-9,12-19,23,29-30,33-34,38,41-42H,6-7,10-11,20-22H2,1-2H3,(H,35,39)(H,36,40)
• InChIKey: GDHPWCCTFAMBBE-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 140.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.73
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide?

The IUPAC name of N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide (CID 3887668) is N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide.

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

The canonical SMILES for N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide is CC(C(O)c1ccccc1)N(C)CC1CC(c2ccc(CO)cc2)OC(c2ccc(NC(=O)CCCCC(=O)NO)cc2)O1.

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

The InChIKey is GDHPWCCTFAMBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O7/c1-23(33(41)26-8-4-3-5-9-26)37(2)21-29-20-30(25-14-12-24(22-38)13-15-25)44-34(43-29)27-16-18-28(19-17-27)35-31(39)10-6-7-11-32(40)36-42/h3-5,8-9,12-19,23,29-30,33-34,38,41-42H,6-7,10-11,20-22H2,1-2H3,(H,35,39)(H,36,40).

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

N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide has a molecular weight of 605.73 g/mol, XLogP of 4.78, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide is sourced from PubChem (CID 3887668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).