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

C39H32N2O7S — CID 6696259

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

2-[[(2S,4S,6R)-2-[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 6696259) has the molecular formula C39H32N2O7S and a molecular weight of 672.76 g/mol. Its IUPAC name is 2-[[(2S,4S,6R)-2-[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2S,4S,6R)-2-[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• PubChem CID: 6696259
• Molecular Formula: C39H32N2O7S
• Molecular Weight: 672.76 g/mol
• Exact Mass: 672.19
• IUPAC Name: 2-[[(2S,4S,6R)-2-[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]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](c2ccc(-c3cccc(CN4C(=O)c5ccccc5C4=O)c3)cc2)O1
• InChI: InChI=1S/C39H32N2O7S/c42-22-24-10-12-27(13-11-24)34-20-30(23-49-35-33(38(45)46)9-4-18-40-35)47-39(48-34)28-16-14-26(15-17-28)29-6-3-5-25(19-29)21-41-36(43)31-7-1-2-8-32(31)37(41)44/h1-19,30,34,39,42H,20-23H2,(H,45,46)/t30-,34+,39+/m0/s1
• InChIKey: SRBBFBUZIRHCKA-PSOCRGAJSA-N
• XLogP: 7.07
• TPSA: 126.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.76
LogP ≤ 5	7.07
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-[[(2S,4S,6R)-2-[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The IUPAC name of 2-[[(2S,4S,6R)-2-[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 6696259) is 2-[[(2S,4S,6R)-2-[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

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

The canonical SMILES for 2-[[(2S,4S,6R)-2-[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]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](c2ccc(-c3cccc(CN4C(=O)c5ccccc5C4=O)c3)cc2)O1.

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

The InChIKey is SRBBFBUZIRHCKA-PSOCRGAJSA-N. The full InChI is InChI=1S/C39H32N2O7S/c42-22-24-10-12-27(13-11-24)34-20-30(23-49-35-33(38(45)46)9-4-18-40-35)47-39(48-34)28-16-14-26(15-17-28)29-6-3-5-25(19-29)21-41-36(43)31-7-1-2-8-32(31)37(41)44/h1-19,30,34,39,42H,20-23H2,(H,45,46)/t30-,34+,39+/m0/s1.

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

2-[[(2S,4S,6R)-2-[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 672.76 g/mol, XLogP of 7.07, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,4S,6R)-2-[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 6696259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).