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

C30H27N3O6S — CID 6701704

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

2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(pyridine-3-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 6701704) has the molecular formula C30H27N3O6S and a molecular weight of 557.63 g/mol. Its IUPAC name is 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(pyridine-3-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(pyridine-3-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• PubChem CID: 6701704
• Molecular Formula: C30H27N3O6S
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.16
• IUPAC Name: 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(pyridine-3-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• SMILES: O=C(Nc1cccc([C@H]2O[C@@H](CSc3ncccc3C(=O)O)C[C@@H](c3ccc(CO)cc3)O2)c1)c1cccnc1
• InChI: InChI=1S/C30H27N3O6S/c34-17-19-8-10-20(11-9-19)26-15-24(18-40-28-25(29(36)37)7-3-13-32-28)38-30(39-26)21-4-1-6-23(14-21)33-27(35)22-5-2-12-31-16-22/h1-14,16,24,26,30,34H,15,17-18H2,(H,33,35)(H,36,37)/t24-,26+,30+/m1/s1
• InChIKey: LHTNKEXIUSISNA-QVNGGLPSSA-N
• XLogP: 5.26
• TPSA: 130.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(pyridine-3-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 6701704) is 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(pyridine-3-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

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

The canonical SMILES for 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(pyridine-3-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is O=C(Nc1cccc([C@H]2O[C@@H](CSc3ncccc3C(=O)O)C[C@@H](c3ccc(CO)cc3)O2)c1)c1cccnc1.

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

The InChIKey is LHTNKEXIUSISNA-QVNGGLPSSA-N. The full InChI is InChI=1S/C30H27N3O6S/c34-17-19-8-10-20(11-9-19)26-15-24(18-40-28-25(29(36)37)7-3-13-32-28)38-30(39-26)21-4-1-6-23(14-21)33-27(35)22-5-2-12-31-16-22/h1-14,16,24,26,30,34H,15,17-18H2,(H,33,35)(H,36,37)/t24-,26+,30+/m1/s1.

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

2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(pyridine-3-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 557.63 g/mol, XLogP of 5.26, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[3-(pyridine-3-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 6701704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).