4-[[2-[4-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C32H36N2O8S — CID 5197027

About 4-[[2-[4-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

4-[[2-[4-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 5197027) has the molecular formula C32H36N2O8S and a molecular weight of 608.71 g/mol. Its IUPAC name is 4-[[2-[4-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[4-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 5197027
• Molecular Formula: C32H36N2O8S
• Molecular Weight: 608.71 g/mol
• Exact Mass: 608.22
• IUPAC Name: 4-[[2-[4-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: O=C(CCCCC(=O)NCc1ccc(C2OC(CSc3ccc(C(=O)O)cc3)CC(c3ccc(CO)cc3)O2)cc1)NO
• InChI: InChI=1S/C32H36N2O8S/c35-19-22-7-9-23(10-8-22)28-17-26(20-43-27-15-13-24(14-16-27)31(38)39)41-32(42-28)25-11-5-21(6-12-25)18-33-29(36)3-1-2-4-30(37)34-40/h5-16,26,28,32,35,40H,1-4,17-20H2,(H,33,36)(H,34,37)(H,38,39)
• InChIKey: WYSWLLSGYPUZSJ-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 154.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.71
LogP ≤ 5	4.90
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 4-[[2-[4-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The IUPAC name of 4-[[2-[4-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 5197027) is 4-[[2-[4-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

What is the SMILES notation for 4-[[2-[4-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The canonical SMILES for 4-[[2-[4-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is O=C(CCCCC(=O)NCc1ccc(C2OC(CSc3ccc(C(=O)O)cc3)CC(c3ccc(CO)cc3)O2)cc1)NO.

What is the InChIKey of 4-[[2-[4-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The InChIKey is WYSWLLSGYPUZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O8S/c35-19-22-7-9-23(10-8-22)28-17-26(20-43-27-15-13-24(14-16-27)31(38)39)41-32(42-28)25-11-5-21(6-12-25)18-33-29(36)3-1-2-4-30(37)34-40/h5-16,26,28,32,35,40H,1-4,17-20H2,(H,33,36)(H,34,37)(H,38,39).

What are the key properties of 4-[[2-[4-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

4-[[2-[4-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 608.71 g/mol, XLogP of 4.90, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-[[[6-(hydroxyamino)-6-oxohexanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 5197027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).