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

C42H45N3O4 — CID 6700771

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

1-benzyl-3-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 6700771) has the molecular formula C42H45N3O4 and a molecular weight of 655.84 g/mol. Its IUPAC name is 1-benzyl-3-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• PubChem CID: 6700771
• Molecular Formula: C42H45N3O4
• Molecular Weight: 655.84 g/mol
• Exact Mass: 655.34
• IUPAC Name: 1-benzyl-3-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• SMILES: C[C@@H](c1ccccc1)N(C)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(-c3cccc(CNC(=O)NCc4ccccc4)c3)cc2)O1
• InChI: InChI=1S/C42H45N3O4/c1-30(34-13-7-4-8-14-34)45(2)28-39-25-40(36-18-16-32(29-46)17-19-36)49-41(48-39)37-22-20-35(21-23-37)38-15-9-12-33(24-38)27-44-42(47)43-26-31-10-5-3-6-11-31/h3-24,30,39-41,46H,25-29H2,1-2H3,(H2,43,44,47)/t30-,39+,40-,41-/m0/s1
• InChIKey: HJLDPYNYZCGRHL-PBRAGHLYSA-N
• XLogP: 8.08
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.84
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-3-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 6700771) is 1-benzyl-3-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

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

The canonical SMILES for 1-benzyl-3-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is C[C@@H](c1ccccc1)N(C)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(-c3cccc(CNC(=O)NCc4ccccc4)c3)cc2)O1.

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

The InChIKey is HJLDPYNYZCGRHL-PBRAGHLYSA-N. The full InChI is InChI=1S/C42H45N3O4/c1-30(34-13-7-4-8-14-34)45(2)28-39-25-40(36-18-16-32(29-46)17-19-36)49-41(48-39)37-22-20-35(21-23-37)38-15-9-12-33(24-38)27-44-42(47)43-26-31-10-5-3-6-11-31/h3-24,30,39-41,46H,25-29H2,1-2H3,(H2,43,44,47)/t30-,39+,40-,41-/m0/s1.

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

1-benzyl-3-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 655.84 g/mol, XLogP of 8.08, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 6700771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).