2-[[2-[4-[3-[[[8-(hydroxyamino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C40H44N2O8S — CID 3638760

About 2-[[2-[4-[3-[[[8-(hydroxyamino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

2-[[2-[4-[3-[[[8-(hydroxyamino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 3638760) has the molecular formula C40H44N2O8S and a molecular weight of 712.87 g/mol. Its IUPAC name is 2-[[2-[4-[3-[[[8-(hydroxyamino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[4-[3-[[[8-(hydroxyamino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 3638760
• Molecular Formula: C40H44N2O8S
• Molecular Weight: 712.87 g/mol
• Exact Mass: 712.28
• IUPAC Name: 2-[[2-[4-[3-[[[8-(hydroxyamino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: O=C(CCCCCCC(=O)NCc1cccc(-c2ccc(C3OC(CSc4ccccc4C(=O)O)CC(c4ccc(CO)cc4)O3)cc2)c1)NO
• InChI: InChI=1S/C40H44N2O8S/c43-25-27-14-16-30(17-15-27)35-23-33(26-51-36-11-6-5-10-34(36)39(46)47)49-40(50-35)31-20-18-29(19-21-31)32-9-7-8-28(22-32)24-41-37(44)12-3-1-2-4-13-38(45)42-48/h5-11,14-22,33,35,40,43,48H,1-4,12-13,23-26H2,(H,41,44)(H,42,45)(H,46,47)
• InChIKey: TUMQJRCMPZJTCJ-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 154.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.87
LogP ≤ 5	7.34
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 2-[[2-[4-[3-[[[8-(hydroxyamino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The IUPAC name of 2-[[2-[4-[3-[[[8-(hydroxyamino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 3638760) is 2-[[2-[4-[3-[[[8-(hydroxyamino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

What is the SMILES notation for 2-[[2-[4-[3-[[[8-(hydroxyamino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The canonical SMILES for 2-[[2-[4-[3-[[[8-(hydroxyamino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is O=C(CCCCCCC(=O)NCc1cccc(-c2ccc(C3OC(CSc4ccccc4C(=O)O)CC(c4ccc(CO)cc4)O3)cc2)c1)NO.

What is the InChIKey of 2-[[2-[4-[3-[[[8-(hydroxyamino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The InChIKey is TUMQJRCMPZJTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N2O8S/c43-25-27-14-16-30(17-15-27)35-23-33(26-51-36-11-6-5-10-34(36)39(46)47)49-40(50-35)31-20-18-29(19-21-31)32-9-7-8-28(22-32)24-41-37(44)12-3-1-2-4-13-38(45)42-48/h5-11,14-22,33,35,40,43,48H,1-4,12-13,23-26H2,(H,41,44)(H,42,45)(H,46,47).

What are the key properties of 2-[[2-[4-[3-[[[8-(hydroxyamino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

2-[[2-[4-[3-[[[8-(hydroxyamino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 712.87 g/mol, XLogP of 7.34, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[3-[[[8-(hydroxyamino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 3638760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).