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

C32H39N3O8 — CID 4270605

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

N'-hydroxy-N-[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pentanediamide (PubChem CID 4270605) has the molecular formula C32H39N3O8 and a molecular weight of 593.68 g/mol. Its IUPAC name is N'-hydroxy-N-[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pentanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pentanediamide
• PubChem CID: 4270605
• Molecular Formula: C32H39N3O8
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.27
• IUPAC Name: N'-hydroxy-N-[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pentanediamide
• SMILES: CN(CC1CC(c2ccc(CO)cc2)OC(c2ccc(NC(=O)CCCC(=O)NO)cc2)O1)CC(O)c1cccc(O)c1
• InChI: InChI=1S/C32H39N3O8/c1-35(19-28(38)24-4-2-5-26(37)16-24)18-27-17-29(22-10-8-21(20-36)9-11-22)43-32(42-27)23-12-14-25(15-13-23)33-30(39)6-3-7-31(40)34-41/h2,4-5,8-16,27-29,32,36-38,41H,3,6-7,17-20H2,1H3,(H,33,39)(H,34,40)
• InChIKey: PXYDJDRLYXXBKL-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 160.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pentanediamide?

The IUPAC name of N'-hydroxy-N-[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pentanediamide (CID 4270605) is N'-hydroxy-N-[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pentanediamide.

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

The canonical SMILES for N'-hydroxy-N-[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pentanediamide is CN(CC1CC(c2ccc(CO)cc2)OC(c2ccc(NC(=O)CCCC(=O)NO)cc2)O1)CC(O)c1cccc(O)c1.

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

The InChIKey is PXYDJDRLYXXBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O8/c1-35(19-28(38)24-4-2-5-26(37)16-24)18-27-17-29(22-10-8-21(20-36)9-11-22)43-32(42-27)23-12-14-25(15-13-23)33-30(39)6-3-7-31(40)34-41/h2,4-5,8-16,27-29,32,36-38,41H,3,6-7,17-20H2,1H3,(H,33,39)(H,34,40).

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

N'-hydroxy-N-[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pentanediamide has a molecular weight of 593.68 g/mol, XLogP of 3.71, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pentanediamide is sourced from PubChem (CID 4270605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).