N-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide

C34H41N3O7S — CID 6674712

About N-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide

N-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide (PubChem CID 6674712) has the molecular formula C34H41N3O7S and a molecular weight of 635.78 g/mol. Its IUPAC name is N-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide.

Molecular Properties

• Compound Name: N-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide
• PubChem CID: 6674712
• Molecular Formula: C34H41N3O7S
• Molecular Weight: 635.78 g/mol
• Exact Mass: 635.27
• IUPAC Name: N-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide
• SMILES: CC(=O)Nc1ccc(SC[C@H]2C[C@@H](c3ccc(CO)cc3)O[C@@H](c3cccc(NC(=O)CCCCCCC(=O)NO)c3)O2)cc1
• InChI: InChI=1S/C34H41N3O7S/c1-23(39)35-27-15-17-30(18-16-27)45-22-29-20-31(25-13-11-24(21-38)12-14-25)44-34(43-29)26-7-6-8-28(19-26)36-32(40)9-4-2-3-5-10-33(41)37-42/h6-8,11-19,29,31,34,38,42H,2-5,9-10,20-22H2,1H3,(H,35,39)(H,36,40)(H,37,41)/t29-,31+,34+/m1/s1
• InChIKey: YOOVMLJYBSJRRO-LCWGXVBVSA-N
• XLogP: 6.26
• TPSA: 146.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.78
LogP ≤ 5	6.26
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-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide?

The IUPAC name of N-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide (CID 6674712) is N-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide.

What is the SMILES notation for N-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide?

The canonical SMILES for N-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide is CC(=O)Nc1ccc(SC[C@H]2C[C@@H](c3ccc(CO)cc3)O[C@@H](c3cccc(NC(=O)CCCCCCC(=O)NO)c3)O2)cc1.

What is the InChIKey of N-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide?

The InChIKey is YOOVMLJYBSJRRO-LCWGXVBVSA-N. The full InChI is InChI=1S/C34H41N3O7S/c1-23(39)35-27-15-17-30(18-16-27)45-22-29-20-31(25-13-11-24(21-38)12-14-25)44-34(43-29)26-7-6-8-28(19-26)36-32(40)9-4-2-3-5-10-33(41)37-42/h6-8,11-19,29,31,34,38,42H,2-5,9-10,20-22H2,1H3,(H,35,39)(H,36,40)(H,37,41)/t29-,31+,34+/m1/s1.

What are the key properties of N-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide?

N-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide has a molecular weight of 635.78 g/mol, XLogP of 6.26, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 6674712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).