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

C31H28N2O6S — CID 6707866

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

2-[[(2R,4R,6S)-2-(4-benzamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 6707866) has the molecular formula C31H28N2O6S and a molecular weight of 556.64 g/mol. Its IUPAC name is 2-[[(2R,4R,6S)-2-(4-benzamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2R,4R,6S)-2-(4-benzamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• PubChem CID: 6707866
• Molecular Formula: C31H28N2O6S
• Molecular Weight: 556.64 g/mol
• Exact Mass: 556.17
• IUPAC Name: 2-[[(2R,4R,6S)-2-(4-benzamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• SMILES: O=C(Nc1ccc([C@H]2O[C@@H](CSc3ncccc3C(=O)O)C[C@@H](c3ccc(CO)cc3)O2)cc1)c1ccccc1
• InChI: InChI=1S/C31H28N2O6S/c34-18-20-8-10-21(11-9-20)27-17-25(19-40-29-26(30(36)37)7-4-16-32-29)38-31(39-27)23-12-14-24(15-13-23)33-28(35)22-5-2-1-3-6-22/h1-16,25,27,31,34H,17-19H2,(H,33,35)(H,36,37)/t25-,27+,31+/m1/s1
• InChIKey: FCAIUXCEEKSYRG-NFWIRQETSA-N
• XLogP: 5.86
• TPSA: 117.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.64
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[(2R,4R,6S)-2-(4-benzamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 6707866) is 2-[[(2R,4R,6S)-2-(4-benzamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

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

The canonical SMILES for 2-[[(2R,4R,6S)-2-(4-benzamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is O=C(Nc1ccc([C@H]2O[C@@H](CSc3ncccc3C(=O)O)C[C@@H](c3ccc(CO)cc3)O2)cc1)c1ccccc1.

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

The InChIKey is FCAIUXCEEKSYRG-NFWIRQETSA-N. The full InChI is InChI=1S/C31H28N2O6S/c34-18-20-8-10-21(11-9-20)27-17-25(19-40-29-26(30(36)37)7-4-16-32-29)38-31(39-27)23-12-14-24(15-13-23)33-28(35)22-5-2-1-3-6-22/h1-16,25,27,31,34H,17-19H2,(H,33,35)(H,36,37)/t25-,27+,31+/m1/s1.

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

2-[[(2R,4R,6S)-2-(4-benzamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 556.64 g/mol, XLogP of 5.86, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,4R,6S)-2-(4-benzamidophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 6707866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).