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

C35H45N3O7 — CID 3539068

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

N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide (PubChem CID 3539068) has the molecular formula C35H45N3O7 and a molecular weight of 619.76 g/mol. Its IUPAC name is N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide
• PubChem CID: 3539068
• Molecular Formula: C35H45N3O7
• Molecular Weight: 619.76 g/mol
• Exact Mass: 619.33
• IUPAC Name: N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide
• SMILES: CC(C(O)c1ccccc1)N(C)CC1CC(c2ccc(CO)cc2)OC(c2cccc(NC(=O)CCCCCC(=O)NO)c2)O1
• InChI: InChI=1S/C35H45N3O7/c1-24(34(42)27-10-5-3-6-11-27)38(2)22-30-21-31(26-18-16-25(23-39)17-19-26)45-35(44-30)28-12-9-13-29(20-28)36-32(40)14-7-4-8-15-33(41)37-43/h3,5-6,9-13,16-20,24,30-31,34-35,39,42-43H,4,7-8,14-15,21-23H2,1-2H3,(H,36,40)(H,37,41)
• InChIKey: CFMIVVIKAKXULI-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 140.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.76
LogP ≤ 5	5.17
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-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide?

The IUPAC name of N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide (CID 3539068) is N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide.

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

The canonical SMILES for N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide is CC(C(O)c1ccccc1)N(C)CC1CC(c2ccc(CO)cc2)OC(c2cccc(NC(=O)CCCCCC(=O)NO)c2)O1.

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

The InChIKey is CFMIVVIKAKXULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O7/c1-24(34(42)27-10-5-3-6-11-27)38(2)22-30-21-31(26-18-16-25(23-39)17-19-26)45-35(44-30)28-12-9-13-29(20-28)36-32(40)14-7-4-8-15-33(41)37-43/h3,5-6,9-13,16-20,24,30-31,34-35,39,42-43H,4,7-8,14-15,21-23H2,1-2H3,(H,36,40)(H,37,41).

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

N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide has a molecular weight of 619.76 g/mol, XLogP of 5.17, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide is sourced from PubChem (CID 3539068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).