[1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-2-(4-methoxyphenyl)-5-(2-methylphenoxy)pyrimidin-4-yl]oxy-3-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]ethyl carbonate

C40H52N6O19S — CID 88870355

About [1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-2-(4-methoxyphenyl)-5-(2-methylphenoxy)pyrimidin-4-yl]oxy-3-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]ethyl carbonate

[1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-2-(4-methoxyphenyl)-5-(2-methylphenoxy)pyrimidin-4-yl]oxy-3-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]ethyl carbonate (PubChem CID 88870355) has the molecular formula C40H52N6O19S and a molecular weight of 952.95 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-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]ethyl carbonate.

Molecular Properties

• Compound Name: [1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-2-(4-methoxyphenyl)-5-(2-methylphenoxy)pyrimidin-4-yl]oxy-3-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]ethyl carbonate
• PubChem CID: 88870355
• Molecular Formula: C40H52N6O19S
• Molecular Weight: 952.95 g/mol
• Exact Mass: 952.30
• IUPAC Name: [1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-2-(4-methoxyphenyl)-5-(2-methylphenoxy)pyrimidin-4-yl]oxy-3-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]ethyl carbonate
• SMILES: COc1ccc(-c2nc(NS(=O)(=O)c3ccc(C(C)(C)C)cn3)c(Oc3ccccc3C)c(OCC(COC(=O)OCCOCCON(O)O)OC(=O)OCCOCCON(O)O)n2)cc1
• InChI: InChI=1S/C40H52N6O19S/c1-27-8-6-7-9-32(27)65-34-36(44-66(53,54)33-15-12-29(24-41-33)40(2,3)4)42-35(28-10-13-30(55-5)14-11-28)43-37(34)60-25-31(64-39(48)59-21-17-57-19-23-63-46(51)52)26-61-38(47)58-20-16-56-18-22-62-45(49)50/h6-15,24,31,49-52H,16-23,25-26H2,1-5H3,(H,42,43,44)
• InChIKey: ZIOWMSNIDYXWJX-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 307.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 27
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.95
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]ethyl carbonate?

The IUPAC name of [1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-2-(4-methoxyphenyl)-5-(2-methylphenoxy)pyrimidin-4-yl]oxy-3-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]ethyl carbonate (CID 88870355) is [1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-2-(4-methoxyphenyl)-5-(2-methylphenoxy)pyrimidin-4-yl]oxy-3-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]ethyl 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-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]ethyl carbonate?

The canonical SMILES for [1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-2-(4-methoxyphenyl)-5-(2-methylphenoxy)pyrimidin-4-yl]oxy-3-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]ethyl carbonate is COc1ccc(-c2nc(NS(=O)(=O)c3ccc(C(C)(C)C)cn3)c(Oc3ccccc3C)c(OCC(COC(=O)OCCOCCON(O)O)OC(=O)OCCOCCON(O)O)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-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]ethyl carbonate?

The InChIKey is ZIOWMSNIDYXWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N6O19S/c1-27-8-6-7-9-32(27)65-34-36(44-66(53,54)33-15-12-29(24-41-33)40(2,3)4)42-35(28-10-13-30(55-5)14-11-28)43-37(34)60-25-31(64-39(48)59-21-17-57-19-23-63-46(51)52)26-61-38(47)58-20-16-56-18-22-62-45(49)50/h6-15,24,31,49-52H,16-23,25-26H2,1-5H3,(H,42,43,44).

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-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]ethyl carbonate?

[1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-2-(4-methoxyphenyl)-5-(2-methylphenoxy)pyrimidin-4-yl]oxy-3-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]ethyl carbonate has a molecular weight of 952.95 g/mol, XLogP of 4.86, 27 rotatable bonds, 5 hydrogen bond donors, and 24 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-[2-[2-(dihydroxyamino)oxyethoxy]ethoxycarbonyloxy]propan-2-yl] 2-[2-(dihydroxyamino)oxyethoxy]ethyl carbonate is sourced from PubChem (CID 88870355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).