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

C34H35N3O6S — CID 4080411

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

1-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-(3-oxo-1-phenylbutan-2-yl)urea (PubChem CID 4080411) has the molecular formula C34H35N3O6S and a molecular weight of 613.74 g/mol. Its IUPAC name is 1-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-(3-oxo-1-phenylbutan-2-yl)urea.

Molecular Properties

• Compound Name: 1-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-(3-oxo-1-phenylbutan-2-yl)urea
• PubChem CID: 4080411
• Molecular Formula: C34H35N3O6S
• Molecular Weight: 613.74 g/mol
• Exact Mass: 613.22
• IUPAC Name: 1-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-(3-oxo-1-phenylbutan-2-yl)urea
• SMILES: CC(=O)C(Cc1ccccc1)NC(=O)Nc1cccc(C2OC(CSc3cccc[n+]3[O-])CC(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C34H35N3O6S/c1-23(39)30(18-24-8-3-2-4-9-24)36-34(40)35-28-11-7-10-27(19-28)33-42-29(22-44-32-12-5-6-17-37(32)41)20-31(43-33)26-15-13-25(21-38)14-16-26/h2-17,19,29-31,33,38H,18,20-22H2,1H3,(H2,35,36,40)
• InChIKey: GGZGEFKCBQBGBF-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 123.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.74
LogP ≤ 5	5.47
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-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-(3-oxo-1-phenylbutan-2-yl)urea?

The IUPAC name of 1-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-(3-oxo-1-phenylbutan-2-yl)urea (CID 4080411) is 1-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-(3-oxo-1-phenylbutan-2-yl)urea.

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

The canonical SMILES for 1-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-(3-oxo-1-phenylbutan-2-yl)urea is CC(=O)C(Cc1ccccc1)NC(=O)Nc1cccc(C2OC(CSc3cccc[n+]3[O-])CC(c3ccc(CO)cc3)O2)c1.

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

The InChIKey is GGZGEFKCBQBGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O6S/c1-23(39)30(18-24-8-3-2-4-9-24)36-34(40)35-28-11-7-10-27(19-28)33-42-29(22-44-32-12-5-6-17-37(32)41)20-31(43-33)26-15-13-25(21-38)14-16-26/h2-17,19,29-31,33,38H,18,20-22H2,1H3,(H2,35,36,40).

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

1-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-(3-oxo-1-phenylbutan-2-yl)urea has a molecular weight of 613.74 g/mol, XLogP of 5.47, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-3-(3-oxo-1-phenylbutan-2-yl)urea is sourced from PubChem (CID 4080411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).