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

C40H39N3O6S — CID 6681242

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

1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea (PubChem CID 6681242) has the molecular formula C40H39N3O6S and a molecular weight of 689.83 g/mol. Its IUPAC name is 1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea
• PubChem CID: 6681242
• Molecular Formula: C40H39N3O6S
• Molecular Weight: 689.83 g/mol
• Exact Mass: 689.26
• IUPAC Name: 1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea
• SMILES: CC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1cccc(C2O[C@H](CSc3cccc[n+]3[O-])[C@@H](c3ccccc3)[C@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C40H39N3O6S/c1-27(45)34(23-28-11-4-2-5-12-28)42-40(46)41-33-16-10-15-32(24-33)39-48-35(26-50-36-17-8-9-22-43(36)47)37(30-13-6-3-7-14-30)38(49-39)31-20-18-29(25-44)19-21-31/h2-22,24,34-35,37-39,44H,23,25-26H2,1H3,(H2,41,42,46)/t34-,35-,37-,38+,39?/m1/s1
• InChIKey: XOAXHEZMINHUQK-BAGWEZCOSA-N
• XLogP: 6.87
• TPSA: 123.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.83
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea (CID 6681242) is 1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea.

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

The canonical SMILES for 1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea is CC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1cccc(C2O[C@H](CSc3cccc[n+]3[O-])[C@@H](c3ccccc3)[C@H](c3ccc(CO)cc3)O2)c1.

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

The InChIKey is XOAXHEZMINHUQK-BAGWEZCOSA-N. The full InChI is InChI=1S/C40H39N3O6S/c1-27(45)34(23-28-11-4-2-5-12-28)42-40(46)41-33-16-10-15-32(24-33)39-48-35(26-50-36-17-8-9-22-43(36)47)37(30-13-6-3-7-14-30)38(49-39)31-20-18-29(25-44)19-21-31/h2-22,24,34-35,37-39,44H,23,25-26H2,1H3,(H2,41,42,46)/t34-,35-,37-,38+,39?/m1/s1.

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

1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea has a molecular weight of 689.83 g/mol, XLogP of 6.87, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea is sourced from PubChem (CID 6681242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).