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

C41H43N3O4 — CID 6694859

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

1-benzyl-3-[[2-[4-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 6694859) has the molecular formula C41H43N3O4 and a molecular weight of 641.81 g/mol. Its IUPAC name is 1-benzyl-3-[[2-[4-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[[2-[4-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• PubChem CID: 6694859
• Molecular Formula: C41H43N3O4
• Molecular Weight: 641.81 g/mol
• Exact Mass: 641.33
• IUPAC Name: 1-benzyl-3-[[2-[4-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• SMILES: CN(Cc1ccccc1)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(-c3ccccc3CNC(=O)NCc3ccccc3)cc2)O1
• InChI: InChI=1S/C41H43N3O4/c1-44(27-31-12-6-3-7-13-31)28-37-24-39(34-18-16-32(29-45)17-19-34)48-40(47-37)35-22-20-33(21-23-35)38-15-9-8-14-36(38)26-43-41(46)42-25-30-10-4-2-5-11-30/h2-23,37,39-40,45H,24-29H2,1H3,(H2,42,43,46)/t37-,39+,40+/m0/s1
• InChIKey: BPJMYTPXQVICGQ-DIPARAHXSA-N
• XLogP: 7.52
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.81
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-3-[[2-[4-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 6694859) is 1-benzyl-3-[[2-[4-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

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

The canonical SMILES for 1-benzyl-3-[[2-[4-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is CN(Cc1ccccc1)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(-c3ccccc3CNC(=O)NCc3ccccc3)cc2)O1.

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

The InChIKey is BPJMYTPXQVICGQ-DIPARAHXSA-N. The full InChI is InChI=1S/C41H43N3O4/c1-44(27-31-12-6-3-7-13-31)28-37-24-39(34-18-16-32(29-45)17-19-34)48-40(47-37)35-22-20-33(21-23-35)38-15-9-8-14-36(38)26-43-41(46)42-25-30-10-4-2-5-11-30/h2-23,37,39-40,45H,24-29H2,1H3,(H2,42,43,46)/t37-,39+,40+/m0/s1.

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

1-benzyl-3-[[2-[4-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 641.81 g/mol, XLogP of 7.52, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[[2-[4-[(2S,4S,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 6694859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).