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

C28H37N3O7 — CID 3927765

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

N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide (PubChem CID 3927765) has the molecular formula C28H37N3O7 and a molecular weight of 527.62 g/mol. Its IUPAC name is N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide
• PubChem CID: 3927765
• Molecular Formula: C28H37N3O7
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.26
• IUPAC Name: N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide
• SMILES: O=C(CCCC(=O)NCc1ccc(C2OC(CN3CCC(O)C3)CC(c3ccc(CO)cc3)O2)cc1)NO
• InChI: InChI=1S/C28H37N3O7/c32-18-20-6-8-21(9-7-20)25-14-24(17-31-13-12-23(33)16-31)37-28(38-25)22-10-4-19(5-11-22)15-29-26(34)2-1-3-27(35)30-36/h4-11,23-25,28,32-33,36H,1-3,12-18H2,(H,29,34)(H,30,35)
• InChIKey: UEIZSPRIGYQKHK-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 140.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide?

The IUPAC name of N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide (CID 3927765) is N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide.

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

The canonical SMILES for N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide is O=C(CCCC(=O)NCc1ccc(C2OC(CN3CCC(O)C3)CC(c3ccc(CO)cc3)O2)cc1)NO.

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

The InChIKey is UEIZSPRIGYQKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O7/c32-18-20-6-8-21(9-7-20)25-14-24(17-31-13-12-23(33)16-31)37-28(38-25)22-10-4-19(5-11-22)15-29-26(34)2-1-3-27(35)30-36/h4-11,23-25,28,32-33,36H,1-3,12-18H2,(H,29,34)(H,30,35).

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

N'-hydroxy-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide has a molecular weight of 527.62 g/mol, XLogP of 2.08, 11 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-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide is sourced from PubChem (CID 3927765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).