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

C40H54N2O6S — CID 6679978

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

2-[[(4S,6R)-2-[3-(hexadecanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 6679978) has the molecular formula C40H54N2O6S and a molecular weight of 690.95 g/mol. Its IUPAC name is 2-[[(4S,6R)-2-[3-(hexadecanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(4S,6R)-2-[3-(hexadecanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• PubChem CID: 6679978
• Molecular Formula: C40H54N2O6S
• Molecular Weight: 690.95 g/mol
• Exact Mass: 690.37
• IUPAC Name: 2-[[(4S,6R)-2-[3-(hexadecanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)Nc1cccc(C2O[C@H](CSc3ncccc3C(=O)O)C[C@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C40H54N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-37(44)42-33-18-15-17-32(26-33)40-47-34(29-49-38-35(39(45)46)19-16-25-41-38)27-36(48-40)31-23-21-30(28-43)22-24-31/h15-19,21-26,34,36,40,43H,2-14,20,27-29H2,1H3,(H,42,44)(H,45,46)/t34-,36+,40?/m0/s1
• InChIKey: BQHHTQHLUKMXJF-QPOZCDEKSA-N
• XLogP: 10.03
• TPSA: 117.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.95
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[(4S,6R)-2-[3-(hexadecanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 6679978) is 2-[[(4S,6R)-2-[3-(hexadecanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

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

The canonical SMILES for 2-[[(4S,6R)-2-[3-(hexadecanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is CCCCCCCCCCCCCCCC(=O)Nc1cccc(C2O[C@H](CSc3ncccc3C(=O)O)C[C@H](c3ccc(CO)cc3)O2)c1.

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

The InChIKey is BQHHTQHLUKMXJF-QPOZCDEKSA-N. The full InChI is InChI=1S/C40H54N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-37(44)42-33-18-15-17-32(26-33)40-47-34(29-49-38-35(39(45)46)19-16-25-41-38)27-36(48-40)31-23-21-30(28-43)22-24-31/h15-19,21-26,34,36,40,43H,2-14,20,27-29H2,1H3,(H,42,44)(H,45,46)/t34-,36+,40?/m0/s1.

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

2-[[(4S,6R)-2-[3-(hexadecanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 690.95 g/mol, XLogP of 10.03, 22 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4S,6R)-2-[3-(hexadecanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 6679978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).