4-[[(2R,4R,6S)-2-[4-[2-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C34H33NO6S — CID 6701663

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

4-[[(2R,4R,6S)-2-[4-[2-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6701663) has the molecular formula C34H33NO6S and a molecular weight of 583.71 g/mol. Its IUPAC name is 4-[[(2R,4R,6S)-2-[4-[2-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2R,4R,6S)-2-[4-[2-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 6701663
• Molecular Formula: C34H33NO6S
• Molecular Weight: 583.71 g/mol
• Exact Mass: 583.20
• IUPAC Name: 4-[[(2R,4R,6S)-2-[4-[2-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: CC(=O)NCc1ccccc1-c1ccc([C@H]2O[C@@H](CSc3ccc(C(=O)O)cc3)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C34H33NO6S/c1-22(37)35-19-28-4-2-3-5-31(28)24-10-12-27(13-11-24)34-40-29(21-42-30-16-14-26(15-17-30)33(38)39)18-32(41-34)25-8-6-23(20-36)7-9-25/h2-17,29,32,34,36H,18-21H2,1H3,(H,35,37)(H,38,39)/t29-,32+,34+/m1/s1
• InChIKey: ZZZWEOVUJDYSBM-HINUPRAASA-N
• XLogP: 6.52
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[[(2R,4R,6S)-2-[4-[2-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6701663) is 4-[[(2R,4R,6S)-2-[4-[2-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

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

The canonical SMILES for 4-[[(2R,4R,6S)-2-[4-[2-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is CC(=O)NCc1ccccc1-c1ccc([C@H]2O[C@@H](CSc3ccc(C(=O)O)cc3)C[C@@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is ZZZWEOVUJDYSBM-HINUPRAASA-N. The full InChI is InChI=1S/C34H33NO6S/c1-22(37)35-19-28-4-2-3-5-31(28)24-10-12-27(13-11-24)34-40-29(21-42-30-16-14-26(15-17-30)33(38)39)18-32(41-34)25-8-6-23(20-36)7-9-25/h2-17,29,32,34,36H,18-21H2,1H3,(H,35,37)(H,38,39)/t29-,32+,34+/m1/s1.

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

4-[[(2R,4R,6S)-2-[4-[2-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 583.71 g/mol, XLogP of 6.52, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R,4R,6S)-2-[4-[2-(acetamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6701663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).