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

C37H47N3O7 — CID 3944616

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

N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide (PubChem CID 3944616) has the molecular formula C37H47N3O7 and a molecular weight of 645.80 g/mol. Its IUPAC name is N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
• PubChem CID: 3944616
• Molecular Formula: C37H47N3O7
• Molecular Weight: 645.80 g/mol
• Exact Mass: 645.34
• IUPAC Name: N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
• SMILES: O=C(CCCCCCC(=O)NCc1cccc(-c2ccc(C3OC(CN4CCC(O)C4)CC(c4ccc(CO)cc4)O3)cc2)c1)NO
• InChI: InChI=1S/C37H47N3O7/c41-25-26-10-12-29(13-11-26)34-21-33(24-40-19-18-32(42)23-40)46-37(47-34)30-16-14-28(15-17-30)31-7-5-6-27(20-31)22-38-35(43)8-3-1-2-4-9-36(44)39-45/h5-7,10-17,20,32-34,37,41-42,45H,1-4,8-9,18-19,21-25H2,(H,38,43)(H,39,44)
• InChIKey: YCHMLZCSWMCHIC-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 140.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.80
LogP ≤ 5	4.92
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-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide?

The IUPAC name of N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide (CID 3944616) is N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide.

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

The canonical SMILES for N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide is O=C(CCCCCCC(=O)NCc1cccc(-c2ccc(C3OC(CN4CCC(O)C4)CC(c4ccc(CO)cc4)O3)cc2)c1)NO.

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

The InChIKey is YCHMLZCSWMCHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N3O7/c41-25-26-10-12-29(13-11-26)34-21-33(24-40-19-18-32(42)23-40)46-37(47-34)30-16-14-28(15-17-30)31-7-5-6-27(20-31)22-38-35(43)8-3-1-2-4-9-36(44)39-45/h5-7,10-17,20,32-34,37,41-42,45H,1-4,8-9,18-19,21-25H2,(H,38,43)(H,39,44).

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

N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide has a molecular weight of 645.80 g/mol, XLogP of 4.92, 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-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide is sourced from PubChem (CID 3944616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).