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

C35H39N3O4 — CID 6700309

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

1-benzyl-3-[[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]urea (PubChem CID 6700309) has the molecular formula C35H39N3O4 and a molecular weight of 565.71 g/mol. Its IUPAC name is 1-benzyl-3-[[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
• PubChem CID: 6700309
• Molecular Formula: C35H39N3O4
• Molecular Weight: 565.71 g/mol
• Exact Mass: 565.29
• IUPAC Name: 1-benzyl-3-[[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
• SMILES: CN(Cc1ccccc1)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(CNC(=O)NCc3ccccc3)cc2)O1
• InChI: InChI=1S/C35H39N3O4/c1-38(23-28-10-6-3-7-11-28)24-32-20-33(30-16-14-29(25-39)15-17-30)42-34(41-32)31-18-12-27(13-19-31)22-37-35(40)36-21-26-8-4-2-5-9-26/h2-19,32-34,39H,20-25H2,1H3,(H2,36,37,40)/t32-,33+,34+/m1/s1
• InChIKey: JNXOEZQFMMRWGZ-WKNISULPSA-N
• XLogP: 5.86
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.71
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-3-[[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]urea (CID 6700309) is 1-benzyl-3-[[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]urea.

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

The canonical SMILES for 1-benzyl-3-[[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]urea is CN(Cc1ccccc1)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(CNC(=O)NCc3ccccc3)cc2)O1.

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

The InChIKey is JNXOEZQFMMRWGZ-WKNISULPSA-N. The full InChI is InChI=1S/C35H39N3O4/c1-38(23-28-10-6-3-7-11-28)24-32-20-33(30-16-14-29(25-39)15-17-30)42-34(41-32)31-18-12-27(13-19-31)22-37-35(40)36-21-26-8-4-2-5-9-26/h2-19,32-34,39H,20-25H2,1H3,(H2,36,37,40)/t32-,33+,34+/m1/s1.

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

1-benzyl-3-[[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]urea has a molecular weight of 565.71 g/mol, XLogP of 5.86, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]urea is sourced from PubChem (CID 6700309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).