N-[[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyhexanediamide

C32H45N3O6 — CID 6673002

About N-[[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyhexanediamide

N-[[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyhexanediamide (PubChem CID 6673002) has the molecular formula C32H45N3O6 and a molecular weight of 567.73 g/mol. Its IUPAC name is N-[[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyhexanediamide.

Molecular Properties

• Compound Name: N-[[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyhexanediamide
• PubChem CID: 6673002
• Molecular Formula: C32H45N3O6
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.33
• IUPAC Name: N-[[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyhexanediamide
• SMILES: O=C(CCCCC(=O)NCc1ccc([C@H]2O[C@@H](CN3CCCCCCC3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO
• InChI: InChI=1S/C32H45N3O6/c36-23-25-12-14-26(15-13-25)29-20-28(22-35-18-6-2-1-3-7-19-35)40-32(41-29)27-16-10-24(11-17-27)21-33-30(37)8-4-5-9-31(38)34-39/h10-17,28-29,32,36,39H,1-9,18-23H2,(H,33,37)(H,34,38)/t28-,29+,32+/m1/s1
• InChIKey: UFLQYDPBCOTGNH-PRMIEGHPSA-N
• XLogP: 4.67
• TPSA: 120.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyhexanediamide?

The IUPAC name of N-[[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyhexanediamide (CID 6673002) is N-[[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyhexanediamide.

What is the SMILES notation for N-[[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyhexanediamide?

The canonical SMILES for N-[[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyhexanediamide is O=C(CCCCC(=O)NCc1ccc([C@H]2O[C@@H](CN3CCCCCCC3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO.

What is the InChIKey of N-[[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyhexanediamide?

The InChIKey is UFLQYDPBCOTGNH-PRMIEGHPSA-N. The full InChI is InChI=1S/C32H45N3O6/c36-23-25-12-14-26(15-13-25)29-20-28(22-35-18-6-2-1-3-7-19-35)40-32(41-29)27-16-10-24(11-17-27)21-33-30(37)8-4-5-9-31(38)34-39/h10-17,28-29,32,36,39H,1-9,18-23H2,(H,33,37)(H,34,38)/t28-,29+,32+/m1/s1.

What are the key properties of N-[[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyhexanediamide?

N-[[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyhexanediamide has a molecular weight of 567.73 g/mol, XLogP of 4.67, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-N'-hydroxyhexanediamide is sourced from PubChem (CID 6673002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).