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

C42H45N3O6 — CID 6697498

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

1-benzyl-3-[[2-[4-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 6697498) has the molecular formula C42H45N3O6 and a molecular weight of 687.84 g/mol. Its IUPAC name is 1-benzyl-3-[[2-[4-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]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-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• PubChem CID: 6697498
• Molecular Formula: C42H45N3O6
• Molecular Weight: 687.84 g/mol
• Exact Mass: 687.33
• IUPAC Name: 1-benzyl-3-[[2-[4-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• SMILES: CN(C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(-c3ccccc3CNC(=O)NCc3ccccc3)cc2)O1)C[C@@H](O)c1cccc(O)c1
• InChI: InChI=1S/C42H45N3O6/c1-45(27-39(48)34-11-7-12-36(47)22-34)26-37-23-40(32-16-14-30(28-46)15-17-32)51-41(50-37)33-20-18-31(19-21-33)38-13-6-5-10-35(38)25-44-42(49)43-24-29-8-3-2-4-9-29/h2-22,37,39-41,46-48H,23-28H2,1H3,(H2,43,44,49)/t37-,39+,40+,41+/m0/s1
• InChIKey: UDZRIJLIDKNYJK-OXWNEVIUSA-N
• XLogP: 6.76
• TPSA: 123.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.84
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[2-[4-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]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-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 6697498) is 1-benzyl-3-[[2-[4-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]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-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]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-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is CN(C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(-c3ccccc3CNC(=O)NCc3ccccc3)cc2)O1)C[C@@H](O)c1cccc(O)c1.

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

The InChIKey is UDZRIJLIDKNYJK-OXWNEVIUSA-N. The full InChI is InChI=1S/C42H45N3O6/c1-45(27-39(48)34-11-7-12-36(47)22-34)26-37-23-40(32-16-14-30(28-46)15-17-32)51-41(50-37)33-20-18-31(19-21-33)38-13-6-5-10-35(38)25-44-42(49)43-24-29-8-3-2-4-9-29/h2-22,37,39-41,46-48H,23-28H2,1H3,(H2,43,44,49)/t37-,39+,40+,41+/m0/s1.

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

1-benzyl-3-[[2-[4-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 687.84 g/mol, XLogP of 6.76, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[[2-[4-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 6697498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).