[1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-2-(4-methoxyphenyl)-5-(2-methylphenoxy)pyrimidin-4-yl]oxy-3-[4-[(dihydroxyamino)oxymethyl]phenoxy]carbonyloxypropan-2-yl] [4-[(dihydroxyamino)oxymethyl]phenyl] carbonate

C46H48N6O17S — CID 88870627

About [1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-2-(4-methoxyphenyl)-5-(2-methylphenoxy)pyrimidin-4-yl]oxy-3-[4-[(dihydroxyamino)oxymethyl]phenoxy]carbonyloxypropan-2-yl] [4-[(dihydroxyamino)oxymethyl]phenyl] carbonate

[1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-2-(4-methoxyphenyl)-5-(2-methylphenoxy)pyrimidin-4-yl]oxy-3-[4-[(dihydroxyamino)oxymethyl]phenoxy]carbonyloxypropan-2-yl] [4-[(dihydroxyamino)oxymethyl]phenyl] carbonate (PubChem CID 88870627) has the molecular formula C46H48N6O17S and a molecular weight of 988.98 g/mol. Its IUPAC name is [1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-2-(4-methoxyphenyl)-5-(2-methylphenoxy)pyrimidin-4-yl]oxy-3-[4-[(dihydroxyamino)oxymethyl]phenoxy]carbonyloxypropan-2-yl] [4-[(dihydroxyamino)oxymethyl]phenyl] carbonate.

Molecular Properties

• Compound Name: [1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-2-(4-methoxyphenyl)-5-(2-methylphenoxy)pyrimidin-4-yl]oxy-3-[4-[(dihydroxyamino)oxymethyl]phenoxy]carbonyloxypropan-2-yl] [4-[(dihydroxyamino)oxymethyl]phenyl] carbonate
• PubChem CID: 88870627
• Molecular Formula: C46H48N6O17S
• Molecular Weight: 988.98 g/mol
• Exact Mass: 988.28
• IUPAC Name: [1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-2-(4-methoxyphenyl)-5-(2-methylphenoxy)pyrimidin-4-yl]oxy-3-[4-[(dihydroxyamino)oxymethyl]phenoxy]carbonyloxypropan-2-yl] [4-[(dihydroxyamino)oxymethyl]phenyl] carbonate
• SMILES: COc1ccc(-c2nc(NS(=O)(=O)c3ccc(C(C)(C)C)cn3)c(Oc3ccccc3C)c(OCC(COC(=O)Oc3ccc(CON(O)O)cc3)OC(=O)Oc3ccc(CON(O)O)cc3)n2)cc1
• InChI: InChI=1S/C46H48N6O17S/c1-29-8-6-7-9-38(29)69-40-42(50-70(59,60)39-23-16-33(24-47-39)46(2,3)4)48-41(32-14-21-34(61-5)22-15-32)49-43(40)62-27-37(68-45(54)67-36-19-12-31(13-20-36)26-65-52(57)58)28-63-44(53)66-35-17-10-30(11-18-35)25-64-51(55)56/h6-24,37,55-58H,25-28H2,1-5H3,(H,48,49,50)
• InChIKey: JPNWFZNZGBAROO-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 289.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.98
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-2-(4-methoxyphenyl)-5-(2-methylphenoxy)pyrimidin-4-yl]oxy-3-[4-[(dihydroxyamino)oxymethyl]phenoxy]carbonyloxypropan-2-yl] [4-[(dihydroxyamino)oxymethyl]phenyl] carbonate?

The IUPAC name of [1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-2-(4-methoxyphenyl)-5-(2-methylphenoxy)pyrimidin-4-yl]oxy-3-[4-[(dihydroxyamino)oxymethyl]phenoxy]carbonyloxypropan-2-yl] [4-[(dihydroxyamino)oxymethyl]phenyl] carbonate (CID 88870627) is [1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-2-(4-methoxyphenyl)-5-(2-methylphenoxy)pyrimidin-4-yl]oxy-3-[4-[(dihydroxyamino)oxymethyl]phenoxy]carbonyloxypropan-2-yl] [4-[(dihydroxyamino)oxymethyl]phenyl] carbonate.

What is the SMILES notation for [1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-2-(4-methoxyphenyl)-5-(2-methylphenoxy)pyrimidin-4-yl]oxy-3-[4-[(dihydroxyamino)oxymethyl]phenoxy]carbonyloxypropan-2-yl] [4-[(dihydroxyamino)oxymethyl]phenyl] carbonate?

The canonical SMILES for [1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-2-(4-methoxyphenyl)-5-(2-methylphenoxy)pyrimidin-4-yl]oxy-3-[4-[(dihydroxyamino)oxymethyl]phenoxy]carbonyloxypropan-2-yl] [4-[(dihydroxyamino)oxymethyl]phenyl] carbonate is COc1ccc(-c2nc(NS(=O)(=O)c3ccc(C(C)(C)C)cn3)c(Oc3ccccc3C)c(OCC(COC(=O)Oc3ccc(CON(O)O)cc3)OC(=O)Oc3ccc(CON(O)O)cc3)n2)cc1.

What is the InChIKey of [1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-2-(4-methoxyphenyl)-5-(2-methylphenoxy)pyrimidin-4-yl]oxy-3-[4-[(dihydroxyamino)oxymethyl]phenoxy]carbonyloxypropan-2-yl] [4-[(dihydroxyamino)oxymethyl]phenyl] carbonate?

The InChIKey is JPNWFZNZGBAROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N6O17S/c1-29-8-6-7-9-38(29)69-40-42(50-70(59,60)39-23-16-33(24-47-39)46(2,3)4)48-41(32-14-21-34(61-5)22-15-32)49-43(40)62-27-37(68-45(54)67-36-19-12-31(13-20-36)26-65-52(57)58)28-63-44(53)66-35-17-10-30(11-18-35)25-64-51(55)56/h6-24,37,55-58H,25-28H2,1-5H3,(H,48,49,50).

What are the key properties of [1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-2-(4-methoxyphenyl)-5-(2-methylphenoxy)pyrimidin-4-yl]oxy-3-[4-[(dihydroxyamino)oxymethyl]phenoxy]carbonyloxypropan-2-yl] [4-[(dihydroxyamino)oxymethyl]phenyl] carbonate?

[1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-2-(4-methoxyphenyl)-5-(2-methylphenoxy)pyrimidin-4-yl]oxy-3-[4-[(dihydroxyamino)oxymethyl]phenoxy]carbonyloxypropan-2-yl] [4-[(dihydroxyamino)oxymethyl]phenyl] carbonate has a molecular weight of 988.98 g/mol, XLogP of 7.95, 21 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-2-(4-methoxyphenyl)-5-(2-methylphenoxy)pyrimidin-4-yl]oxy-3-[4-[(dihydroxyamino)oxymethyl]phenoxy]carbonyloxypropan-2-yl] [4-[(dihydroxyamino)oxymethyl]phenyl] carbonate is sourced from PubChem (CID 88870627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).