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

C35H43N3O7 — CID 3320125

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

N'-hydroxy-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide (PubChem CID 3320125) has the molecular formula C35H43N3O7 and a molecular weight of 617.74 g/mol. Its IUPAC name is N'-hydroxy-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
• PubChem CID: 3320125
• Molecular Formula: C35H43N3O7
• Molecular Weight: 617.74 g/mol
• Exact Mass: 617.31
• IUPAC Name: N'-hydroxy-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
• SMILES: O=C(CCCC(=O)NCc1cccc(-c2cccc(C3OC(CN4CCCC4CO)CC(c4ccc(CO)cc4)O3)c2)c1)NO
• InChI: InChI=1S/C35H43N3O7/c39-22-24-12-14-26(15-13-24)32-19-31(21-38-16-4-9-30(38)23-40)44-35(45-32)29-8-2-7-28(18-29)27-6-1-5-25(17-27)20-36-33(41)10-3-11-34(42)37-43/h1-2,5-8,12-15,17-18,30-32,35,39-40,43H,3-4,9-11,16,19-23H2,(H,36,41)(H,37,42)
• InChIKey: UQGWAPGWYHBJEF-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 140.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.74
LogP ≤ 5	4.14
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-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide?

The IUPAC name of N'-hydroxy-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide (CID 3320125) is N'-hydroxy-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide.

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

The canonical SMILES for N'-hydroxy-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide is O=C(CCCC(=O)NCc1cccc(-c2cccc(C3OC(CN4CCCC4CO)CC(c4ccc(CO)cc4)O3)c2)c1)NO.

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

The InChIKey is UQGWAPGWYHBJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O7/c39-22-24-12-14-26(15-13-24)32-19-31(21-38-16-4-9-30(38)23-40)44-35(45-32)29-8-2-7-28(18-29)27-6-1-5-25(17-27)20-36-33(41)10-3-11-34(42)37-43/h1-2,5-8,12-15,17-18,30-32,35,39-40,43H,3-4,9-11,16,19-23H2,(H,36,41)(H,37,42).

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

N'-hydroxy-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide has a molecular weight of 617.74 g/mol, XLogP of 4.14, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide is sourced from PubChem (CID 3320125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).