N'-hydroxy-N-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pentanediamide

C25H32N2O7S — CID 6672327

About N'-hydroxy-N-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pentanediamide

N'-hydroxy-N-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pentanediamide (PubChem CID 6672327) has the molecular formula C25H32N2O7S and a molecular weight of 504.61 g/mol. Its IUPAC name is N'-hydroxy-N-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pentanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pentanediamide
• PubChem CID: 6672327
• Molecular Formula: C25H32N2O7S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.19
• IUPAC Name: N'-hydroxy-N-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pentanediamide
• SMILES: O=C(CCCC(=O)Nc1cccc([C@H]2O[C@@H](CSCCO)C[C@@H](c3ccc(CO)cc3)O2)c1)NO
• InChI: InChI=1S/C25H32N2O7S/c28-11-12-35-16-21-14-22(18-9-7-17(15-29)8-10-18)34-25(33-21)19-3-1-4-20(13-19)26-23(30)5-2-6-24(31)27-32/h1,3-4,7-10,13,21-22,25,28-29,32H,2,5-6,11-12,14-16H2,(H,26,30)(H,27,31)/t21-,22+,25+/m1/s1
• InChIKey: SGSRWCOXGOCSNU-SLSDLSHTSA-N
• XLogP: 3.06
• TPSA: 137.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	3.06
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'-hydroxy-N-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pentanediamide?

The IUPAC name of N'-hydroxy-N-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pentanediamide (CID 6672327) is N'-hydroxy-N-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pentanediamide.

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

The canonical SMILES for N'-hydroxy-N-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pentanediamide is O=C(CCCC(=O)Nc1cccc([C@H]2O[C@@H](CSCCO)C[C@@H](c3ccc(CO)cc3)O2)c1)NO.

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

The InChIKey is SGSRWCOXGOCSNU-SLSDLSHTSA-N. The full InChI is InChI=1S/C25H32N2O7S/c28-11-12-35-16-21-14-22(18-9-7-17(15-29)8-10-18)34-25(33-21)19-3-1-4-20(13-19)26-23(30)5-2-6-24(31)27-32/h1,3-4,7-10,13,21-22,25,28-29,32H,2,5-6,11-12,14-16H2,(H,26,30)(H,27,31)/t21-,22+,25+/m1/s1.

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

N'-hydroxy-N-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pentanediamide has a molecular weight of 504.61 g/mol, XLogP of 3.06, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pentanediamide is sourced from PubChem (CID 6672327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).