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

C35H38N2O5S — CID 6701140

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

1-ethyl-3-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 6701140) has the molecular formula C35H38N2O5S and a molecular weight of 598.77 g/mol. Its IUPAC name is 1-ethyl-3-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• PubChem CID: 6701140
• Molecular Formula: C35H38N2O5S
• Molecular Weight: 598.77 g/mol
• Exact Mass: 598.25
• IUPAC Name: 1-ethyl-3-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• SMILES: CCNC(=O)NCc1cccc(-c2cccc([C@H]3O[C@@H](CSc4ccccc4OC)C[C@@H](c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C35H38N2O5S/c1-3-36-35(39)37-21-25-8-6-9-27(18-25)28-10-7-11-29(19-28)34-41-30(23-43-33-13-5-4-12-31(33)40-2)20-32(42-34)26-16-14-24(22-38)15-17-26/h4-19,30,32,34,38H,3,20-23H2,1-2H3,(H2,36,37,39)/t30-,32+,34+/m1/s1
• InChIKey: WVRMNFPHFNXAGW-LLISZCHOSA-N
• XLogP: 7.01
• TPSA: 89.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.77
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 6701140) is 1-ethyl-3-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

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

The canonical SMILES for 1-ethyl-3-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is CCNC(=O)NCc1cccc(-c2cccc([C@H]3O[C@@H](CSc4ccccc4OC)C[C@@H](c4ccc(CO)cc4)O3)c2)c1.

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

The InChIKey is WVRMNFPHFNXAGW-LLISZCHOSA-N. The full InChI is InChI=1S/C35H38N2O5S/c1-3-36-35(39)37-21-25-8-6-9-27(18-25)28-10-7-11-29(19-28)34-41-30(23-43-33-13-5-4-12-31(33)40-2)20-32(42-34)26-16-14-24(22-38)15-17-26/h4-19,30,32,34,38H,3,20-23H2,1-2H3,(H2,36,37,39)/t30-,32+,34+/m1/s1.

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

1-ethyl-3-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 598.77 g/mol, XLogP of 7.01, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 6701140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).