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

C38H43N3O6S — CID 6676500

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

N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide (PubChem CID 6676500) has the molecular formula C38H43N3O6S and a molecular weight of 669.84 g/mol. Its IUPAC name is N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
• PubChem CID: 6676500
• Molecular Formula: C38H43N3O6S
• Molecular Weight: 669.84 g/mol
• Exact Mass: 669.29
• IUPAC Name: N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
• SMILES: O=C(CCCCCCC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CSc4ccccn4)C[C@H](c4ccc(CO)cc4)O3)c2)c1)NO
• InChI: InChI=1S/C38H43N3O6S/c42-25-27-16-18-29(19-17-27)34-23-33(26-48-37-15-5-6-20-39-37)46-38(47-34)32-12-8-11-31(22-32)30-10-7-9-28(21-30)24-40-35(43)13-3-1-2-4-14-36(44)41-45/h5-12,15-22,33-34,38,42,45H,1-4,13-14,23-26H2,(H,40,43)(H,41,44)/t33-,34+,38+/m0/s1
• InChIKey: NWERRTILLTWURO-ZVRNNNLDSA-N
• XLogP: 7.04
• TPSA: 130.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.84
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	4
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-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide?

The IUPAC name of N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide (CID 6676500) is N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide.

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

The canonical SMILES for N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide is O=C(CCCCCCC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CSc4ccccn4)C[C@H](c4ccc(CO)cc4)O3)c2)c1)NO.

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

The InChIKey is NWERRTILLTWURO-ZVRNNNLDSA-N. The full InChI is InChI=1S/C38H43N3O6S/c42-25-27-16-18-29(19-17-27)34-23-33(26-48-37-15-5-6-20-39-37)46-38(47-34)32-12-8-11-31(22-32)30-10-7-9-28(21-30)24-40-35(43)13-3-1-2-4-14-36(44)41-45/h5-12,15-22,33-34,38,42,45H,1-4,13-14,23-26H2,(H,40,43)(H,41,44)/t33-,34+,38+/m0/s1.

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

N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide has a molecular weight of 669.84 g/mol, XLogP of 7.04, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide is sourced from PubChem (CID 6676500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).