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

C40H40N2O5S — CID 6695607

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

1-benzyl-3-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 6695607) has the molecular formula C40H40N2O5S and a molecular weight of 660.84 g/mol. Its IUPAC name is 1-benzyl-3-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-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-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• PubChem CID: 6695607
• Molecular Formula: C40H40N2O5S
• Molecular Weight: 660.84 g/mol
• Exact Mass: 660.27
• IUPAC Name: 1-benzyl-3-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• SMILES: COc1ccccc1SC[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(-c3cccc(CNC(=O)NCc4ccccc4)c3)cc2)O1
• InChI: InChI=1S/C40H40N2O5S/c1-45-36-12-5-6-13-38(36)48-27-35-23-37(32-16-14-29(26-43)15-17-32)47-39(46-35)33-20-18-31(19-21-33)34-11-7-10-30(22-34)25-42-40(44)41-24-28-8-3-2-4-9-28/h2-22,35,37,39,43H,23-27H2,1H3,(H2,41,42,44)/t35-,37+,39+/m0/s1
• InChIKey: HGHXHOOOVDKJRF-KZEYLSHBSA-N
• XLogP: 8.19
• TPSA: 89.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.84
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	3
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-[(2-methoxyphenyl)sulfanylmethyl]-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-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 6695607) is 1-benzyl-3-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-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-[(2-methoxyphenyl)sulfanylmethyl]-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-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is COc1ccccc1SC[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-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

The InChIKey is HGHXHOOOVDKJRF-KZEYLSHBSA-N. The full InChI is InChI=1S/C40H40N2O5S/c1-45-36-12-5-6-13-38(36)48-27-35-23-37(32-16-14-29(26-43)15-17-32)47-39(46-35)33-20-18-31(19-21-33)34-11-7-10-30(22-34)25-42-40(44)41-24-28-8-3-2-4-9-28/h2-22,35,37,39,43H,23-27H2,1H3,(H2,41,42,44)/t35-,37+,39+/m0/s1.

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

1-benzyl-3-[[3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 660.84 g/mol, XLogP of 8.19, 12 rotatable bonds, 3 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-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 6695607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).