1-ethyl-3-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

C34H37N3O5S — CID 6689420

About 1-ethyl-3-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

1-ethyl-3-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 6689420) has the molecular formula C34H37N3O5S and a molecular weight of 599.75 g/mol. Its IUPAC name is 1-ethyl-3-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• PubChem CID: 6689420
• Molecular Formula: C34H37N3O5S
• Molecular Weight: 599.75 g/mol
• Exact Mass: 599.25
• IUPAC Name: 1-ethyl-3-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• SMILES: CCNC(=O)NCc1ccccc1-c1ccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CSc3cccc[n+]3[O-])O2)cc1
• InChI: InChI=1S/C34H37N3O5S/c1-3-35-34(39)36-20-28-8-4-5-9-29(28)25-15-17-27(18-16-25)33-41-30(22-43-31-10-6-7-19-37(31)40)23(2)32(42-33)26-13-11-24(21-38)12-14-26/h4-19,23,30,32-33,38H,3,20-22H2,1-2H3,(H2,35,36,39)/t23-,30+,32?,33+/m1/s1
• InChIKey: JEQACFGYIXIVMG-HNPXWIJISA-N
• XLogP: 5.88
• TPSA: 106.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.75
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 6689420) is 1-ethyl-3-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

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

The canonical SMILES for 1-ethyl-3-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is CCNC(=O)NCc1ccccc1-c1ccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CSc3cccc[n+]3[O-])O2)cc1.

What is the InChIKey of 1-ethyl-3-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

The InChIKey is JEQACFGYIXIVMG-HNPXWIJISA-N. The full InChI is InChI=1S/C34H37N3O5S/c1-3-35-34(39)36-20-28-8-4-5-9-29(28)25-15-17-27(18-16-25)33-41-30(22-43-31-10-6-7-19-37(31)40)23(2)32(42-33)26-13-11-24(21-38)12-14-26/h4-19,23,30,32-33,38H,3,20-22H2,1-2H3,(H2,35,36,39)/t23-,30+,32?,33+/m1/s1.

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

1-ethyl-3-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 599.75 g/mol, XLogP of 5.88, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[2-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 6689420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).