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

C43H47N3O5 — CID 6696487

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

1-benzyl-3-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 6696487) has the molecular formula C43H47N3O5 and a molecular weight of 685.87 g/mol. Its IUPAC name is 1-benzyl-3-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• PubChem CID: 6696487
• Molecular Formula: C43H47N3O5
• Molecular Weight: 685.87 g/mol
• Exact Mass: 685.35
• IUPAC Name: 1-benzyl-3-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• SMILES: C[C@H]([C@@H](O)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/C43H47N3O5/c1-30(41(48)36-13-7-4-8-14-36)46(2)28-39-25-40(35-18-16-32(29-47)17-19-35)51-42(50-39)37-22-20-34(21-23-37)38-15-9-12-33(24-38)27-45-43(49)44-26-31-10-5-3-6-11-31/h3-24,30,39-42,47-48H,25-29H2,1-2H3,(H2,44,45,49)/t30-,39+,40-,41-,42-/m1/s1
• InChIKey: PRDKFMZVEORPQR-OCRUWIJZSA-N
• XLogP: 7.44
• TPSA: 103.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.87
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-3-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 6696487) is 1-benzyl-3-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

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

The canonical SMILES for 1-benzyl-3-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is C[C@H]([C@@H](O)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-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

The InChIKey is PRDKFMZVEORPQR-OCRUWIJZSA-N. The full InChI is InChI=1S/C43H47N3O5/c1-30(41(48)36-13-7-4-8-14-36)46(2)28-39-25-40(35-18-16-32(29-47)17-19-35)51-42(50-39)37-22-20-34(21-23-37)38-15-9-12-33(24-38)27-45-43(49)44-26-31-10-5-3-6-11-31/h3-24,30,39-42,47-48H,25-29H2,1-2H3,(H2,44,45,49)/t30-,39+,40-,41-,42-/m1/s1.

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

1-benzyl-3-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 685.87 g/mol, XLogP of 7.44, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 6696487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).