N'-hydroxy-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide

C29H34N4O6S — CID 6676530

About N'-hydroxy-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide

N'-hydroxy-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide (PubChem CID 6676530) has the molecular formula C29H34N4O6S and a molecular weight of 566.68 g/mol. Its IUPAC name is N'-hydroxy-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide
• PubChem CID: 6676530
• Molecular Formula: C29H34N4O6S
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.22
• IUPAC Name: N'-hydroxy-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide
• SMILES: O=C(CCCCC(=O)NCc1ccc([C@@H]2O[C@H](CSc3ncccn3)C[C@H](c3ccc(CO)cc3)O2)cc1)NO
• InChI: InChI=1S/C29H34N4O6S/c34-18-21-8-10-22(11-9-21)25-16-24(19-40-29-30-14-3-15-31-29)38-28(39-25)23-12-6-20(7-13-23)17-32-26(35)4-1-2-5-27(36)33-37/h3,6-15,24-25,28,34,37H,1-2,4-5,16-19H2,(H,32,35)(H,33,36)/t24-,25+,28+/m0/s1
• InChIKey: ZRYWSQJUCRYLAH-BXTSTYNKSA-N
• XLogP: 3.99
• TPSA: 142.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	3.99
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-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide?

The IUPAC name of N'-hydroxy-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide (CID 6676530) is N'-hydroxy-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide.

What is the SMILES notation for N'-hydroxy-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide?

The canonical SMILES for N'-hydroxy-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide is O=C(CCCCC(=O)NCc1ccc([C@@H]2O[C@H](CSc3ncccn3)C[C@H](c3ccc(CO)cc3)O2)cc1)NO.

What is the InChIKey of N'-hydroxy-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide?

The InChIKey is ZRYWSQJUCRYLAH-BXTSTYNKSA-N. The full InChI is InChI=1S/C29H34N4O6S/c34-18-21-8-10-22(11-9-21)25-16-24(19-40-29-30-14-3-15-31-29)38-28(39-25)23-12-6-20(7-13-23)17-32-26(35)4-1-2-5-27(36)33-37/h3,6-15,24-25,28,34,37H,1-2,4-5,16-19H2,(H,32,35)(H,33,36)/t24-,25+,28+/m0/s1.

What are the key properties of N'-hydroxy-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide?

N'-hydroxy-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide has a molecular weight of 566.68 g/mol, XLogP of 3.99, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide is sourced from PubChem (CID 6676530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).