[1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3-[6-(dihydroxyamino)oxyhexoxycarbonyloxy]propan-2-yl] 6-(dihydroxyamino)oxyhexyl carbonate

C44H60N6O18S — CID 88870390

IUPAC[1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3-[6-(dihydroxyamino)oxyhexoxycarbonyloxy]propan-2-yl] 6-(dihydroxyamino)oxyhexyl carbonate
SMILESCOc1ccc(-c2nc(NS(=O)(=O)c3ccc(C(C)(C)C)cn3)c(Oc3ccccc3OC)c(OCC(COC(=O)OCCCCCCON(O)O)OC(=O)OCCCCCCON(O)O)n2)cc1
InChIInChI=1S/C44H60N6O18S/c1-44(2,3)32-20-23-37(45-28-32)69(57,58)48-40-38(68-36-17-11-10-16-35(36)60-5)41(47-39(46-40)31-18-21-33(59-4)22-19-31)63-29-34(67-43(52)62-25-13-7-9-15-27-66-50(55)56)30-64-42(51)61-24-12-6-8-14-26-65-49(53)54/h10-11,16-23,28,34,53-56H,6-9,12-15,24-27,29-30H2,1-5H3,(H,46,47,48)
InChIKeySNMXMBXOTJARIE-UHFFFAOYSA-N
MW993.05 g/mol
LogP7.64
Rot. Bonds30

About [1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3-[6-(dihydroxyamino)oxyhexoxycarbonyloxy]propan-2-yl] 6-(dihydroxyamino)oxyhexyl carbonate

[1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3-[6-(dihydroxyamino)oxyhexoxycarbonyloxy]propan-2-yl] 6-(dihydroxyamino)oxyhexyl carbonate (PubChem CID 88870390) has the molecular formula C44H60N6O18S and a molecular weight of 993.05 g/mol. Its IUPAC name is [1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3-[6-(dihydroxyamino)oxyhexoxycarbonyloxy]propan-2-yl] 6-(dihydroxyamino)oxyhexyl carbonate.

Molecular Properties

Compound Name[1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3-[6-(dihydroxyamino)oxyhexoxycarbonyloxy]propan-2-yl] 6-(dihydroxyamino)oxyhexyl carbonate
PubChem CID88870390
Molecular FormulaC44H60N6O18S
Molecular Weight993.05 g/mol
Exact Mass992.37
IUPAC Name[1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3-[6-(dihydroxyamino)oxyhexoxycarbonyloxy]propan-2-yl] 6-(dihydroxyamino)oxyhexyl carbonate
SMILESCOc1ccc(-c2nc(NS(=O)(=O)c3ccc(C(C)(C)C)cn3)c(Oc3ccccc3OC)c(OCC(COC(=O)OCCCCCCON(O)O)OC(=O)OCCCCCCON(O)O)n2)cc1
InChIInChI=1S/C44H60N6O18S/c1-44(2,3)32-20-23-37(45-28-32)69(57,58)48-40-38(68-36-17-11-10-16-35(36)60-5)41(47-39(46-40)31-18-21-33(59-4)22-19-31)63-29-34(67-43(52)62-25-13-7-9-15-27-66-50(55)56)30-64-42(51)61-24-12-6-8-14-26-65-49(53)54/h10-11,16-23,28,34,53-56H,6-9,12-15,24-27,29-30H2,1-5H3,(H,46,47,48)
InChIKeySNMXMBXOTJARIE-UHFFFAOYSA-N
XLogP7.64
TPSA298.68 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds30
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.05
LogP ≤ 57.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3-[6-(dihydroxyamino)oxyhexoxycarbonyloxy]propan-2-yl] 6-(dihydroxyamino)oxyhexyl carbonate?
The IUPAC name of [1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3-[6-(dihydroxyamino)oxyhexoxycarbonyloxy]propan-2-yl] 6-(dihydroxyamino)oxyhexyl carbonate (CID 88870390) is [1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3-[6-(dihydroxyamino)oxyhexoxycarbonyloxy]propan-2-yl] 6-(dihydroxyamino)oxyhexyl carbonate.
What is the SMILES notation for [1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3-[6-(dihydroxyamino)oxyhexoxycarbonyloxy]propan-2-yl] 6-(dihydroxyamino)oxyhexyl carbonate?
The canonical SMILES for [1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3-[6-(dihydroxyamino)oxyhexoxycarbonyloxy]propan-2-yl] 6-(dihydroxyamino)oxyhexyl carbonate is COc1ccc(-c2nc(NS(=O)(=O)c3ccc(C(C)(C)C)cn3)c(Oc3ccccc3OC)c(OCC(COC(=O)OCCCCCCON(O)O)OC(=O)OCCCCCCON(O)O)n2)cc1.
What is the InChIKey of [1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3-[6-(dihydroxyamino)oxyhexoxycarbonyloxy]propan-2-yl] 6-(dihydroxyamino)oxyhexyl carbonate?
The InChIKey is SNMXMBXOTJARIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60N6O18S/c1-44(2,3)32-20-23-37(45-28-32)69(57,58)48-40-38(68-36-17-11-10-16-35(36)60-5)41(47-39(46-40)31-18-21-33(59-4)22-19-31)63-29-34(67-43(52)62-25-13-7-9-15-27-66-50(55)56)30-64-42(51)61-24-12-6-8-14-26-65-49(53)54/h10-11,16-23,28,34,53-56H,6-9,12-15,24-27,29-30H2,1-5H3,(H,46,47,48).
What are the key properties of [1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3-[6-(dihydroxyamino)oxyhexoxycarbonyloxy]propan-2-yl] 6-(dihydroxyamino)oxyhexyl carbonate?
[1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3-[6-(dihydroxyamino)oxyhexoxycarbonyloxy]propan-2-yl] 6-(dihydroxyamino)oxyhexyl carbonate has a molecular weight of 993.05 g/mol, XLogP of 7.64, 30 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[(5-tert-butyl-2-pyridinyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]oxy-3-[6-(dihydroxyamino)oxyhexoxycarbonyloxy]propan-2-yl] 6-(dihydroxyamino)oxyhexyl carbonate is sourced from PubChem (CID 88870390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).