N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide

C33H37N5O6S — CID 4240341

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

N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide (PubChem CID 4240341) has the molecular formula C33H37N5O6S and a molecular weight of 631.76 g/mol. Its IUPAC name is N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide.

Molecular Properties

• Compound Name: N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
• PubChem CID: 4240341
• Molecular Formula: C33H37N5O6S
• Molecular Weight: 631.76 g/mol
• Exact Mass: 631.25
• IUPAC Name: N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
• SMILES: Cn1cnnc1SCC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3cccc(CNC(=O)CCCC(=O)NO)c3)cc2)O1
• InChI: InChI=1S/C33H37N5O6S/c1-38-21-35-36-33(38)45-20-28-17-29(25-10-8-22(19-39)9-11-25)44-32(43-28)26-14-12-24(13-15-26)27-5-2-4-23(16-27)18-34-30(40)6-3-7-31(41)37-42/h2,4-5,8-16,21,28-29,32,39,42H,3,6-7,17-20H2,1H3,(H,34,40)(H,37,41)
• InChIKey: TWLWKDRMOBPNJX-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 147.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.76
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide?

The IUPAC name of N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide (CID 4240341) is N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide.

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

The canonical SMILES for N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide is Cn1cnnc1SCC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3cccc(CNC(=O)CCCC(=O)NO)c3)cc2)O1.

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

The InChIKey is TWLWKDRMOBPNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O6S/c1-38-21-35-36-33(38)45-20-28-17-29(25-10-8-22(19-39)9-11-25)44-32(43-28)26-14-12-24(13-15-26)27-5-2-4-23(16-27)18-34-30(40)6-3-7-31(41)37-42/h2,4-5,8-16,21,28-29,32,39,42H,3,6-7,17-20H2,1H3,(H,34,40)(H,37,41).

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

N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide has a molecular weight of 631.76 g/mol, XLogP of 4.60, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-hydroxy-N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide is sourced from PubChem (CID 4240341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).