N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide

C28H34N4O6S — CID 3997189

About N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide

N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide (PubChem CID 3997189) has the molecular formula C28H34N4O6S and a molecular weight of 554.67 g/mol. Its IUPAC name is N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
• PubChem CID: 3997189
• Molecular Formula: C28H34N4O6S
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.22
• IUPAC Name: N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
• SMILES: Cn1ccnc1SCC1CC(c2ccc(CO)cc2)OC(c2cccc(NC(=O)CCCCC(=O)NO)c2)O1
• InChI: InChI=1S/C28H34N4O6S/c1-32-14-13-29-28(32)39-18-23-16-24(20-11-9-19(17-33)10-12-20)38-27(37-23)21-5-4-6-22(15-21)30-25(34)7-2-3-8-26(35)31-36/h4-6,9-15,23-24,27,33,36H,2-3,7-8,16-18H2,1H3,(H,30,34)(H,31,35)
• InChIKey: YKUVCAOMVYZPLQ-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 134.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide?

The IUPAC name of N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide (CID 3997189) is N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide.

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

The canonical SMILES for N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide is Cn1ccnc1SCC1CC(c2ccc(CO)cc2)OC(c2cccc(NC(=O)CCCCC(=O)NO)c2)O1.

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

The InChIKey is YKUVCAOMVYZPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O6S/c1-32-14-13-29-28(32)39-18-23-16-24(20-11-9-19(17-33)10-12-20)38-27(37-23)21-5-4-6-22(15-21)30-25(34)7-2-3-8-26(35)31-36/h4-6,9-15,23-24,27,33,36H,2-3,7-8,16-18H2,1H3,(H,30,34)(H,31,35).

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

N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide has a molecular weight of 554.67 g/mol, XLogP of 4.25, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide is sourced from PubChem (CID 3997189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).