1-benzyl-3-[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea

C28H32N2O5S — CID 6706247

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

1-benzyl-3-[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 6706247) has the molecular formula C28H32N2O5S and a molecular weight of 508.64 g/mol. Its IUPAC name is 1-benzyl-3-[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea
• PubChem CID: 6706247
• Molecular Formula: C28H32N2O5S
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.20
• IUPAC Name: 1-benzyl-3-[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea
• SMILES: O=C(NCc1ccccc1)Nc1ccc([C@@H]2O[C@H](CSCCO)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C28H32N2O5S/c31-14-15-36-19-25-16-26(22-8-6-21(18-32)7-9-22)35-27(34-25)23-10-12-24(13-11-23)30-28(33)29-17-20-4-2-1-3-5-20/h1-13,25-27,31-32H,14-19H2,(H2,29,30,33)/t25-,26+,27+/m0/s1
• InChIKey: BOXRWNVWEJKHPS-OYUWMTPXSA-N
• XLogP: 4.77
• TPSA: 100.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-3-[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea (CID 6706247) is 1-benzyl-3-[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea.

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

The canonical SMILES for 1-benzyl-3-[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea is O=C(NCc1ccccc1)Nc1ccc([C@@H]2O[C@H](CSCCO)C[C@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is BOXRWNVWEJKHPS-OYUWMTPXSA-N. The full InChI is InChI=1S/C28H32N2O5S/c31-14-15-36-19-25-16-26(22-8-6-21(18-32)7-9-22)35-27(34-25)23-10-12-24(13-11-23)30-28(33)29-17-20-4-2-1-3-5-20/h1-13,25-27,31-32H,14-19H2,(H2,29,30,33)/t25-,26+,27+/m0/s1.

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

1-benzyl-3-[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 508.64 g/mol, XLogP of 4.77, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[4-[(2S,4S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 6706247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).