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

C40H44N2O8S — CID 6674256

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

2-[[(2R,4R,6S)-2-[4-[2-[[[8-(hydroxyamino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6674256) has the molecular formula C40H44N2O8S and a molecular weight of 712.87 g/mol. Its IUPAC name is 2-[[(2R,4R,6S)-2-[4-[2-[[[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-[[(2R,4R,6S)-2-[4-[2-[[[8-(hydroxyamino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 6674256
• Molecular Formula: C40H44N2O8S
• Molecular Weight: 712.87 g/mol
• Exact Mass: 712.28
• IUPAC Name: 2-[[(2R,4R,6S)-2-[4-[2-[[[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)NCc1ccccc1-c1ccc([C@H]2O[C@@H](CSc3ccccc3C(=O)O)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO
• InChI: InChI=1S/C40H44N2O8S/c43-25-27-15-17-29(18-16-27)35-23-32(26-51-36-12-8-7-11-34(36)39(46)47)49-40(50-35)30-21-19-28(20-22-30)33-10-6-5-9-31(33)24-41-37(44)13-3-1-2-4-14-38(45)42-48/h5-12,15-22,32,35,40,43,48H,1-4,13-14,23-26H2,(H,41,44)(H,42,45)(H,46,47)/t32-,35+,40+/m1/s1
• InChIKey: YYJRQYJVNLLYEM-HYZJQASMSA-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-[[(2R,4R,6S)-2-[4-[2-[[[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-[[(2R,4R,6S)-2-[4-[2-[[[8-(hydroxyamino)-8-oxooctanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6674256) is 2-[[(2R,4R,6S)-2-[4-[2-[[[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-[[(2R,4R,6S)-2-[4-[2-[[[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-[[(2R,4R,6S)-2-[4-[2-[[[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)NCc1ccccc1-c1ccc([C@H]2O[C@@H](CSc3ccccc3C(=O)O)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO.

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

The InChIKey is YYJRQYJVNLLYEM-HYZJQASMSA-N. The full InChI is InChI=1S/C40H44N2O8S/c43-25-27-15-17-29(18-16-27)35-23-32(26-51-36-12-8-7-11-34(36)39(46)47)49-40(50-35)30-21-19-28(20-22-30)33-10-6-5-9-31(33)24-41-37(44)13-3-1-2-4-14-38(45)42-48/h5-12,15-22,32,35,40,43,48H,1-4,13-14,23-26H2,(H,41,44)(H,42,45)(H,46,47)/t32-,35+,40+/m1/s1.

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

2-[[(2R,4R,6S)-2-[4-[2-[[[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-[[(2R,4R,6S)-2-[4-[2-[[[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 6674256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).