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

C42H45N3O4 — CID 6691793

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

1-benzyl-3-[[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea (PubChem CID 6691793) has the molecular formula C42H45N3O4 and a molecular weight of 655.84 g/mol. Its IUPAC name is 1-benzyl-3-[[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
• PubChem CID: 6691793
• Molecular Formula: C42H45N3O4
• Molecular Weight: 655.84 g/mol
• Exact Mass: 655.34
• IUPAC Name: 1-benzyl-3-[[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
• SMILES: C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(CNC(=O)NCc3ccccc3)cc2)O[C@H]1CN(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C42H45N3O4/c1-31-39(29-45(27-34-13-7-3-8-14-34)28-35-15-9-4-10-16-35)48-41(49-40(31)37-21-19-36(30-46)20-22-37)38-23-17-33(18-24-38)26-44-42(47)43-25-32-11-5-2-6-12-32/h2-24,31,39-41,46H,25-30H2,1H3,(H2,43,44,47)/t31-,39+,40?,41+/m1/s1
• InChIKey: LRCKRARJUGYNGM-BYJJSNGFSA-N
• XLogP: 7.67
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.84
LogP ≤ 5	7.67
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,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea?

The IUPAC name of 1-benzyl-3-[[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea (CID 6691793) is 1-benzyl-3-[[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea.

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

The canonical SMILES for 1-benzyl-3-[[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea is C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(CNC(=O)NCc3ccccc3)cc2)O[C@H]1CN(Cc1ccccc1)Cc1ccccc1.

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

The InChIKey is LRCKRARJUGYNGM-BYJJSNGFSA-N. The full InChI is InChI=1S/C42H45N3O4/c1-31-39(29-45(27-34-13-7-3-8-14-34)28-35-15-9-4-10-16-35)48-41(49-40(31)37-21-19-36(30-46)20-22-37)38-23-17-33(18-24-38)26-44-42(47)43-25-32-11-5-2-6-12-32/h2-24,31,39-41,46H,25-30H2,1H3,(H2,43,44,47)/t31-,39+,40?,41+/m1/s1.

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

1-benzyl-3-[[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea has a molecular weight of 655.84 g/mol, XLogP of 7.67, 13 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,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea is sourced from PubChem (CID 6691793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).