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

C36H41N3O6 — CID 6706007

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

1-benzyl-3-[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 6706007) has the molecular formula C36H41N3O6 and a molecular weight of 611.74 g/mol. Its IUPAC name is 1-benzyl-3-[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
• PubChem CID: 6706007
• Molecular Formula: C36H41N3O6
• Molecular Weight: 611.74 g/mol
• Exact Mass: 611.30
• IUPAC Name: 1-benzyl-3-[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
• SMILES: C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(NC(=O)NCc3ccccc3)cc2)O[C@H]1CN(C)C[C@@H](O)c1cccc(O)c1
• InChI: InChI=1S/C36H41N3O6/c1-24-33(22-39(2)21-32(42)29-9-6-10-31(41)19-29)44-35(45-34(24)27-13-11-26(23-40)12-14-27)28-15-17-30(18-16-28)38-36(43)37-20-25-7-4-3-5-8-25/h3-19,24,32-35,40-42H,20-23H2,1-2H3,(H2,37,38,43)/t24-,32-,33+,34?,35+/m1/s1
• InChIKey: WZJGGZXWYYHEKI-GKCHVTHMSA-N
• XLogP: 5.66
• TPSA: 123.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.74
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea?

The IUPAC name of 1-benzyl-3-[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea (CID 6706007) is 1-benzyl-3-[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea.

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

The canonical SMILES for 1-benzyl-3-[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea is C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(NC(=O)NCc3ccccc3)cc2)O[C@H]1CN(C)C[C@@H](O)c1cccc(O)c1.

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

The InChIKey is WZJGGZXWYYHEKI-GKCHVTHMSA-N. The full InChI is InChI=1S/C36H41N3O6/c1-24-33(22-39(2)21-32(42)29-9-6-10-31(41)19-29)44-35(45-34(24)27-13-11-26(23-40)12-14-27)28-15-17-30(18-16-28)38-36(43)37-20-25-7-4-3-5-8-25/h3-19,24,32-35,40-42H,20-23H2,1-2H3,(H2,37,38,43)/t24-,32-,33+,34?,35+/m1/s1.

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

1-benzyl-3-[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 611.74 g/mol, XLogP of 5.66, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 6706007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).