2-[[2-[3-(6-carboxyhexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

C31H34N2O8S — CID 4239785

About 2-[[2-[3-(6-carboxyhexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

2-[[2-[3-(6-carboxyhexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 4239785) has the molecular formula C31H34N2O8S and a molecular weight of 594.69 g/mol. Its IUPAC name is 2-[[2-[3-(6-carboxyhexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-[3-(6-carboxyhexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• PubChem CID: 4239785
• Molecular Formula: C31H34N2O8S
• Molecular Weight: 594.69 g/mol
• Exact Mass: 594.20
• IUPAC Name: 2-[[2-[3-(6-carboxyhexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• SMILES: O=C(O)CCCCCC(=O)Nc1cccc(C2OC(CSc3ncccc3C(=O)O)CC(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C31H34N2O8S/c34-18-20-11-13-21(14-12-20)26-17-24(19-42-29-25(30(38)39)8-5-15-32-29)40-31(41-26)22-6-4-7-23(16-22)33-27(35)9-2-1-3-10-28(36)37/h4-8,11-16,24,26,31,34H,1-3,9-10,17-19H2,(H,33,35)(H,36,37)(H,38,39)
• InChIKey: OIKZBRANLQBAJJ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 155.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(6-carboxyhexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The IUPAC name of 2-[[2-[3-(6-carboxyhexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 4239785) is 2-[[2-[3-(6-carboxyhexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

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

The canonical SMILES for 2-[[2-[3-(6-carboxyhexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is O=C(O)CCCCCC(=O)Nc1cccc(C2OC(CSc3ncccc3C(=O)O)CC(c3ccc(CO)cc3)O2)c1.

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

The InChIKey is OIKZBRANLQBAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O8S/c34-18-20-11-13-21(14-12-20)26-17-24(19-42-29-25(30(38)39)8-5-15-32-29)40-31(41-26)22-6-4-7-23(16-22)33-27(35)9-2-1-3-10-28(36)37/h4-8,11-16,24,26,31,34H,1-3,9-10,17-19H2,(H,33,35)(H,36,37)(H,38,39).

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

2-[[2-[3-(6-carboxyhexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 594.69 g/mol, XLogP of 5.58, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-(6-carboxyhexanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 4239785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).