1-benzyl-3-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

C39H39N3O4S — CID 6688253

About 1-benzyl-3-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

1-benzyl-3-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 6688253) has the molecular formula C39H39N3O4S and a molecular weight of 645.83 g/mol. Its IUPAC name is 1-benzyl-3-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• PubChem CID: 6688253
• Molecular Formula: C39H39N3O4S
• Molecular Weight: 645.83 g/mol
• Exact Mass: 645.27
• IUPAC Name: 1-benzyl-3-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• SMILES: C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(-c3cccc(CNC(=O)NCc4ccccc4)c3)cc2)O[C@H]1CSc1ccccn1
• InChI: InChI=1S/C39H39N3O4S/c1-27-35(26-47-36-12-5-6-21-40-36)45-38(46-37(27)32-15-13-29(25-43)14-16-32)33-19-17-31(18-20-33)34-11-7-10-30(22-34)24-42-39(44)41-23-28-8-3-2-4-9-28/h2-22,27,35,37-38,43H,23-26H2,1H3,(H2,41,42,44)/t27-,35+,37?,38+/m1/s1
• InChIKey: DGHMMKXOIFAURU-WYPJPBFVSA-N
• XLogP: 7.82
• TPSA: 92.71 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	645.83
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

The IUPAC name of 1-benzyl-3-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 6688253) is 1-benzyl-3-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

What is the SMILES notation for 1-benzyl-3-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

The canonical SMILES for 1-benzyl-3-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(-c3cccc(CNC(=O)NCc4ccccc4)c3)cc2)O[C@H]1CSc1ccccn1.

What is the InChIKey of 1-benzyl-3-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

The InChIKey is DGHMMKXOIFAURU-WYPJPBFVSA-N. The full InChI is InChI=1S/C39H39N3O4S/c1-27-35(26-47-36-12-5-6-21-40-36)45-38(46-37(27)32-15-13-29(25-43)14-16-32)33-19-17-31(18-20-33)34-11-7-10-30(22-34)24-42-39(44)41-23-28-8-3-2-4-9-28/h2-22,27,35,37-38,43H,23-26H2,1H3,(H2,41,42,44)/t27-,35+,37?,38+/m1/s1.

What are the key properties of 1-benzyl-3-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

1-benzyl-3-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 645.83 g/mol, XLogP of 7.82, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 6688253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).