2-[[(2S,4S,6R)-2-[3-[3-[[[7-(hydroxyamino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C39H42N2O8S — CID 6677865

About 2-[[(2S,4S,6R)-2-[3-[3-[[[7-(hydroxyamino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

2-[[(2S,4S,6R)-2-[3-[3-[[[7-(hydroxyamino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6677865) has the molecular formula C39H42N2O8S and a molecular weight of 698.84 g/mol. Its IUPAC name is 2-[[(2S,4S,6R)-2-[3-[3-[[[7-(hydroxyamino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(2S,4S,6R)-2-[3-[3-[[[7-(hydroxyamino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 6677865
• Molecular Formula: C39H42N2O8S
• Molecular Weight: 698.84 g/mol
• Exact Mass: 698.27
• IUPAC Name: 2-[[(2S,4S,6R)-2-[3-[3-[[[7-(hydroxyamino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: O=C(CCCCCC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CSc4ccccc4C(=O)O)C[C@H](c4ccc(CO)cc4)O3)c2)c1)NO
• InChI: InChI=1S/C39H42N2O8S/c42-24-26-16-18-28(19-17-26)34-22-32(25-50-35-13-5-4-12-33(35)38(45)46)48-39(49-34)31-11-7-10-30(21-31)29-9-6-8-27(20-29)23-40-36(43)14-2-1-3-15-37(44)41-47/h4-13,16-21,32,34,39,42,47H,1-3,14-15,22-25H2,(H,40,43)(H,41,44)(H,45,46)/t32-,34+,39+/m0/s1
• InChIKey: ZEFBGWZGCWITIM-BSKOTCCJSA-N
• XLogP: 6.95
• TPSA: 154.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.84
LogP ≤ 5	6.95
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-[[(2S,4S,6R)-2-[3-[3-[[[7-(hydroxyamino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The IUPAC name of 2-[[(2S,4S,6R)-2-[3-[3-[[[7-(hydroxyamino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6677865) is 2-[[(2S,4S,6R)-2-[3-[3-[[[7-(hydroxyamino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

What is the SMILES notation for 2-[[(2S,4S,6R)-2-[3-[3-[[[7-(hydroxyamino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The canonical SMILES for 2-[[(2S,4S,6R)-2-[3-[3-[[[7-(hydroxyamino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is O=C(CCCCCC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CSc4ccccc4C(=O)O)C[C@H](c4ccc(CO)cc4)O3)c2)c1)NO.

What is the InChIKey of 2-[[(2S,4S,6R)-2-[3-[3-[[[7-(hydroxyamino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The InChIKey is ZEFBGWZGCWITIM-BSKOTCCJSA-N. The full InChI is InChI=1S/C39H42N2O8S/c42-24-26-16-18-28(19-17-26)34-22-32(25-50-35-13-5-4-12-33(35)38(45)46)48-39(49-34)31-11-7-10-30(21-31)29-9-6-8-27(20-29)23-40-36(43)14-2-1-3-15-37(44)41-47/h4-13,16-21,32,34,39,42,47H,1-3,14-15,22-25H2,(H,40,43)(H,41,44)(H,45,46)/t32-,34+,39+/m0/s1.

What are the key properties of 2-[[(2S,4S,6R)-2-[3-[3-[[[7-(hydroxyamino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

2-[[(2S,4S,6R)-2-[3-[3-[[[7-(hydroxyamino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 698.84 g/mol, XLogP of 6.95, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,4S,6R)-2-[3-[3-[[[7-(hydroxyamino)-7-oxoheptanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6677865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).