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

C38H34N2O6S — CID 6701765

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

2-[[(2R,4R,6S)-2-[4-[2-(benzamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 6701765) has the molecular formula C38H34N2O6S and a molecular weight of 646.77 g/mol. Its IUPAC name is 2-[[(2R,4R,6S)-2-[4-[2-(benzamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2R,4R,6S)-2-[4-[2-(benzamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• PubChem CID: 6701765
• Molecular Formula: C38H34N2O6S
• Molecular Weight: 646.77 g/mol
• Exact Mass: 646.21
• IUPAC Name: 2-[[(2R,4R,6S)-2-[4-[2-(benzamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• SMILES: O=C(NCc1ccccc1-c1ccc([C@H]2O[C@@H](CSc3ncccc3C(=O)O)C[C@@H](c3ccc(CO)cc3)O2)cc1)c1ccccc1
• InChI: InChI=1S/C38H34N2O6S/c41-23-25-12-14-27(15-13-25)34-21-31(24-47-36-33(37(43)44)11-6-20-39-36)45-38(46-34)29-18-16-26(17-19-29)32-10-5-4-9-30(32)22-40-35(42)28-7-2-1-3-8-28/h1-20,31,34,38,41H,21-24H2,(H,40,42)(H,43,44)/t31-,34+,38+/m1/s1
• InChIKey: SXXXKZKCHDQBBZ-IYUHYYJQSA-N
• XLogP: 7.21
• TPSA: 117.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.77
LogP ≤ 5	7.21
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-[2-(benzamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The IUPAC name of 2-[[(2R,4R,6S)-2-[4-[2-(benzamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 6701765) is 2-[[(2R,4R,6S)-2-[4-[2-(benzamidomethyl)phenyl]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-[4-[2-(benzamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The canonical SMILES for 2-[[(2R,4R,6S)-2-[4-[2-(benzamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is O=C(NCc1ccccc1-c1ccc([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-[2-(benzamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The InChIKey is SXXXKZKCHDQBBZ-IYUHYYJQSA-N. The full InChI is InChI=1S/C38H34N2O6S/c41-23-25-12-14-27(15-13-25)34-21-31(24-47-36-33(37(43)44)11-6-20-39-36)45-38(46-34)29-18-16-26(17-19-29)32-10-5-4-9-30(32)22-40-35(42)28-7-2-1-3-8-28/h1-20,31,34,38,41H,21-24H2,(H,40,42)(H,43,44)/t31-,34+,38+/m1/s1.

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

2-[[(2R,4R,6S)-2-[4-[2-(benzamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 646.77 g/mol, XLogP of 7.21, 11 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-[2-(benzamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 6701765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).