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

C32H26N2O7S — CID 6701709

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

2-[[(2R,4R,6S)-2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 6701709) has the molecular formula C32H26N2O7S and a molecular weight of 582.63 g/mol. Its IUPAC name is 2-[[(2R,4R,6S)-2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2R,4R,6S)-2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• PubChem CID: 6701709
• Molecular Formula: C32H26N2O7S
• Molecular Weight: 582.63 g/mol
• Exact Mass: 582.15
• IUPAC Name: 2-[[(2R,4R,6S)-2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• SMILES: O=C(O)c1cccnc1SC[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(N3C(=O)c4ccccc4C3=O)c2)O1
• InChI: InChI=1S/C32H26N2O7S/c35-17-19-10-12-20(13-11-19)27-16-23(18-42-28-26(31(38)39)9-4-14-33-28)40-32(41-27)21-5-3-6-22(15-21)34-29(36)24-7-1-2-8-25(24)30(34)37/h1-15,23,27,32,35H,16-18H2,(H,38,39)/t23-,27+,32+/m1/s1
• InChIKey: QCAJIIOIPQCCSM-OBGDMLHESA-N
• XLogP: 5.41
• TPSA: 126.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.63
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[(2R,4R,6S)-2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 6701709) is 2-[[(2R,4R,6S)-2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-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-[3-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The canonical SMILES for 2-[[(2R,4R,6S)-2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1SC[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(N3C(=O)c4ccccc4C3=O)c2)O1.

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

The InChIKey is QCAJIIOIPQCCSM-OBGDMLHESA-N. The full InChI is InChI=1S/C32H26N2O7S/c35-17-19-10-12-20(13-11-19)27-16-23(18-42-28-26(31(38)39)9-4-14-33-28)40-32(41-27)21-5-3-6-22(15-21)34-29(36)24-7-1-2-8-25(24)30(34)37/h1-15,23,27,32,35H,16-18H2,(H,38,39)/t23-,27+,32+/m1/s1.

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

2-[[(2R,4R,6S)-2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 582.63 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,4R,6S)-2-[3-(1,3-dioxoisoindol-2-yl)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 6701709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).