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

C32H37N3O8S — CID 4280936

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

2-[[2-[4-[[[7-(hydroxyamino)-7-oxoheptanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 4280936) has the molecular formula C32H37N3O8S and a molecular weight of 623.73 g/mol. Its IUPAC name is 2-[[2-[4-[[[7-(hydroxyamino)-7-oxoheptanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-[4-[[[7-(hydroxyamino)-7-oxoheptanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• PubChem CID: 4280936
• Molecular Formula: C32H37N3O8S
• Molecular Weight: 623.73 g/mol
• Exact Mass: 623.23
• IUPAC Name: 2-[[2-[4-[[[7-(hydroxyamino)-7-oxoheptanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• SMILES: O=C(CCCCCC(=O)NCc1ccc(C2OC(CSc3ncccc3C(=O)O)CC(c3ccc(CO)cc3)O2)cc1)NO
• InChI: InChI=1S/C32H37N3O8S/c36-19-22-10-12-23(13-11-22)27-17-25(20-44-30-26(31(39)40)5-4-16-33-30)42-32(43-27)24-14-8-21(9-15-24)18-34-28(37)6-2-1-3-7-29(38)35-41/h4-5,8-16,25,27,32,36,41H,1-3,6-7,17-20H2,(H,34,37)(H,35,38)(H,39,40)
• InChIKey: MLFQCFVNLGMUDI-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 167.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.73
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-[[[7-(hydroxyamino)-7-oxoheptanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The IUPAC name of 2-[[2-[4-[[[7-(hydroxyamino)-7-oxoheptanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 4280936) is 2-[[2-[4-[[[7-(hydroxyamino)-7-oxoheptanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

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

The canonical SMILES for 2-[[2-[4-[[[7-(hydroxyamino)-7-oxoheptanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is O=C(CCCCCC(=O)NCc1ccc(C2OC(CSc3ncccc3C(=O)O)CC(c3ccc(CO)cc3)O2)cc1)NO.

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

The InChIKey is MLFQCFVNLGMUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O8S/c36-19-22-10-12-23(13-11-22)27-17-25(20-44-30-26(31(39)40)5-4-16-33-30)42-32(43-27)24-14-8-21(9-15-24)18-34-28(37)6-2-1-3-7-29(38)35-41/h4-5,8-16,25,27,32,36,41H,1-3,6-7,17-20H2,(H,34,37)(H,35,38)(H,39,40).

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

2-[[2-[4-[[[7-(hydroxyamino)-7-oxoheptanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 623.73 g/mol, XLogP of 4.68, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[[[7-(hydroxyamino)-7-oxoheptanoyl]amino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 4280936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).