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

C35H41N3O5S — CID 6700528

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

1-(1-adamantyl)-3-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea (PubChem CID 6700528) has the molecular formula C35H41N3O5S and a molecular weight of 615.80 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-3-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
• PubChem CID: 6700528
• Molecular Formula: C35H41N3O5S
• Molecular Weight: 615.80 g/mol
• Exact Mass: 615.28
• IUPAC Name: 1-(1-adamantyl)-3-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
• SMILES: O=C(NCc1ccc([C@H]2O[C@@H](CSc3cccc[n+]3[O-])C[C@@H](c3ccc(CO)cc3)O2)cc1)NC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C35H41N3O5S/c39-21-24-6-8-28(9-7-24)31-16-30(22-44-32-3-1-2-12-38(32)41)42-33(43-31)29-10-4-23(5-11-29)20-36-34(40)37-35-17-25-13-26(18-35)15-27(14-25)19-35/h1-12,25-27,30-31,33,39H,13-22H2,(H2,36,37,40)/t25?,26?,27?,30-,31+,33+,35?/m1/s1
• InChIKey: MJMILSIZZAIQQD-RRZZLRPLSA-N
• XLogP: 5.92
• TPSA: 106.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.80
LogP ≤ 5	5.92
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-(1-adamantyl)-3-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea?

The IUPAC name of 1-(1-adamantyl)-3-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea (CID 6700528) is 1-(1-adamantyl)-3-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea.

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

The canonical SMILES for 1-(1-adamantyl)-3-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea is O=C(NCc1ccc([C@H]2O[C@@H](CSc3cccc[n+]3[O-])C[C@@H](c3ccc(CO)cc3)O2)cc1)NC12CC3CC(CC(C3)C1)C2.

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

The InChIKey is MJMILSIZZAIQQD-RRZZLRPLSA-N. The full InChI is InChI=1S/C35H41N3O5S/c39-21-24-6-8-28(9-7-24)31-16-30(22-44-32-3-1-2-12-38(32)41)42-33(43-31)29-10-4-23(5-11-29)20-36-34(40)37-35-17-25-13-26(18-35)15-27(14-25)19-35/h1-12,25-27,30-31,33,39H,13-22H2,(H2,36,37,40)/t25?,26?,27?,30-,31+,33+,35?/m1/s1.

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

1-(1-adamantyl)-3-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea has a molecular weight of 615.80 g/mol, XLogP of 5.92, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-3-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea is sourced from PubChem (CID 6700528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).