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 |
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| PubChem CID | 88870627 |
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| Molecular Formula | C46H48N6O17S |
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| Molecular Weight | 988.98 g/mol |
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| Exact Mass | 988.28 |
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| 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 |
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| 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 |
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| 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) |
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| InChIKey | JPNWFZNZGBAROO-UHFFFAOYSA-N |
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| XLogP | 7.95 |
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| TPSA | 289.45 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 22 |
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| Rotatable Bonds | 21 |
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| Heavy Atoms | 70 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| 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'} |
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Analyze [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 with MolForge
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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).