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

C39H35NO6S — CID 6696029

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

2-[[(2S,4S,6R)-2-[4-[3-(benzamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6696029) has the molecular formula C39H35NO6S and a molecular weight of 645.78 g/mol. Its IUPAC name is 2-[[(2S,4S,6R)-2-[4-[3-(benzamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(2S,4S,6R)-2-[4-[3-(benzamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 6696029
• Molecular Formula: C39H35NO6S
• Molecular Weight: 645.78 g/mol
• Exact Mass: 645.22
• IUPAC Name: 2-[[(2S,4S,6R)-2-[4-[3-(benzamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: O=C(NCc1cccc(-c2ccc([C@@H]3O[C@H](CSc4ccccc4C(=O)O)C[C@H](c4ccc(CO)cc4)O3)cc2)c1)c1ccccc1
• InChI: InChI=1S/C39H35NO6S/c41-24-26-13-15-29(16-14-26)35-22-33(25-47-36-12-5-4-11-34(36)38(43)44)45-39(46-35)31-19-17-28(18-20-31)32-10-6-7-27(21-32)23-40-37(42)30-8-2-1-3-9-30/h1-21,33,35,39,41H,22-25H2,(H,40,42)(H,43,44)/t33-,35+,39+/m0/s1
• InChIKey: XRCIYRUQEFRNGB-FTMWVPAESA-N
• XLogP: 7.81
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.78
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[(2S,4S,6R)-2-[4-[3-(benzamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6696029) is 2-[[(2S,4S,6R)-2-[4-[3-(benzamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

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

The canonical SMILES for 2-[[(2S,4S,6R)-2-[4-[3-(benzamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is O=C(NCc1cccc(-c2ccc([C@@H]3O[C@H](CSc4ccccc4C(=O)O)C[C@H](c4ccc(CO)cc4)O3)cc2)c1)c1ccccc1.

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

The InChIKey is XRCIYRUQEFRNGB-FTMWVPAESA-N. The full InChI is InChI=1S/C39H35NO6S/c41-24-26-13-15-29(16-14-26)35-22-33(25-47-36-12-5-4-11-34(36)38(43)44)45-39(46-35)31-19-17-28(18-20-31)32-10-6-7-27(21-32)23-40-37(42)30-8-2-1-3-9-30/h1-21,33,35,39,41H,22-25H2,(H,40,42)(H,43,44)/t33-,35+,39+/m0/s1.

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

2-[[(2S,4S,6R)-2-[4-[3-(benzamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 645.78 g/mol, XLogP of 7.81, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,4S,6R)-2-[4-[3-(benzamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6696029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).