[2-[4-[[6-[2-[4-(dihydroxyamino)oxybutoxycarbonyloxy]ethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]sulfamoyl]phenyl]-2-methylpropyl] 4-(dihydroxyamino)oxybutyl carbonate

C37H47N7O17S — CID 70639583

IUPAC[2-[4-[[6-[2-[4-(dihydroxyamino)oxybutoxycarbonyloxy]ethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]sulfamoyl]phenyl]-2-methylpropyl] 4-(dihydroxyamino)oxybutyl carbonate
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)COC(=O)OCCCCON(O)O)cc2)nc(-c2ncccn2)nc1OCCOC(=O)OCCCCON(O)O
InChIInChI=1S/C37H47N7O17S/c1-37(2,25-58-36(46)56-20-7-9-22-60-44(49)50)26-13-15-27(16-14-26)62(51,52)42-31-30(61-29-12-5-4-11-28(29)53-3)34(41-33(40-31)32-38-17-10-18-39-32)54-23-24-57-35(45)55-19-6-8-21-59-43(47)48/h4-5,10-18,47-50H,6-9,19-25H2,1-3H3,(H,40,41,42)
InChIKeyZFWHZGIALDMCRU-UHFFFAOYSA-N
MW893.88 g/mol
LogP5.08
Rot. Bonds26

About [2-[4-[[6-[2-[4-(dihydroxyamino)oxybutoxycarbonyloxy]ethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]sulfamoyl]phenyl]-2-methylpropyl] 4-(dihydroxyamino)oxybutyl carbonate

[2-[4-[[6-[2-[4-(dihydroxyamino)oxybutoxycarbonyloxy]ethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]sulfamoyl]phenyl]-2-methylpropyl] 4-(dihydroxyamino)oxybutyl carbonate (PubChem CID 70639583) has the molecular formula C37H47N7O17S and a molecular weight of 893.88 g/mol. Its IUPAC name is [2-[4-[[6-[2-[4-(dihydroxyamino)oxybutoxycarbonyloxy]ethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]sulfamoyl]phenyl]-2-methylpropyl] 4-(dihydroxyamino)oxybutyl carbonate.

Molecular Properties

Compound Name[2-[4-[[6-[2-[4-(dihydroxyamino)oxybutoxycarbonyloxy]ethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]sulfamoyl]phenyl]-2-methylpropyl] 4-(dihydroxyamino)oxybutyl carbonate
PubChem CID70639583
Molecular FormulaC37H47N7O17S
Molecular Weight893.88 g/mol
Exact Mass893.27
IUPAC Name[2-[4-[[6-[2-[4-(dihydroxyamino)oxybutoxycarbonyloxy]ethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]sulfamoyl]phenyl]-2-methylpropyl] 4-(dihydroxyamino)oxybutyl carbonate
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)COC(=O)OCCCCON(O)O)cc2)nc(-c2ncccn2)nc1OCCOC(=O)OCCCCON(O)O
InChIInChI=1S/C37H47N7O17S/c1-37(2,25-58-36(46)56-20-7-9-22-60-44(49)50)26-13-15-27(16-14-26)62(51,52)42-31-30(61-29-12-5-4-11-28(29)53-3)34(41-33(40-31)32-38-17-10-18-39-32)54-23-24-57-35(45)55-19-6-8-21-59-43(47)48/h4-5,10-18,47-50H,6-9,19-25H2,1-3H3,(H,40,41,42)
InChIKeyZFWHZGIALDMCRU-UHFFFAOYSA-N
XLogP5.08
TPSA302.34 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds26
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.88
LogP ≤ 55.08
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 [2-[4-[[6-[2-[4-(dihydroxyamino)oxybutoxycarbonyloxy]ethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]sulfamoyl]phenyl]-2-methylpropyl] 4-(dihydroxyamino)oxybutyl carbonate?
The IUPAC name of [2-[4-[[6-[2-[4-(dihydroxyamino)oxybutoxycarbonyloxy]ethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]sulfamoyl]phenyl]-2-methylpropyl] 4-(dihydroxyamino)oxybutyl carbonate (CID 70639583) is [2-[4-[[6-[2-[4-(dihydroxyamino)oxybutoxycarbonyloxy]ethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]sulfamoyl]phenyl]-2-methylpropyl] 4-(dihydroxyamino)oxybutyl carbonate.
What is the SMILES notation for [2-[4-[[6-[2-[4-(dihydroxyamino)oxybutoxycarbonyloxy]ethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]sulfamoyl]phenyl]-2-methylpropyl] 4-(dihydroxyamino)oxybutyl carbonate?
The canonical SMILES for [2-[4-[[6-[2-[4-(dihydroxyamino)oxybutoxycarbonyloxy]ethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]sulfamoyl]phenyl]-2-methylpropyl] 4-(dihydroxyamino)oxybutyl carbonate is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)COC(=O)OCCCCON(O)O)cc2)nc(-c2ncccn2)nc1OCCOC(=O)OCCCCON(O)O.
What is the InChIKey of [2-[4-[[6-[2-[4-(dihydroxyamino)oxybutoxycarbonyloxy]ethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]sulfamoyl]phenyl]-2-methylpropyl] 4-(dihydroxyamino)oxybutyl carbonate?
The InChIKey is ZFWHZGIALDMCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N7O17S/c1-37(2,25-58-36(46)56-20-7-9-22-60-44(49)50)26-13-15-27(16-14-26)62(51,52)42-31-30(61-29-12-5-4-11-28(29)53-3)34(41-33(40-31)32-38-17-10-18-39-32)54-23-24-57-35(45)55-19-6-8-21-59-43(47)48/h4-5,10-18,47-50H,6-9,19-25H2,1-3H3,(H,40,41,42).
What are the key properties of [2-[4-[[6-[2-[4-(dihydroxyamino)oxybutoxycarbonyloxy]ethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]sulfamoyl]phenyl]-2-methylpropyl] 4-(dihydroxyamino)oxybutyl carbonate?
[2-[4-[[6-[2-[4-(dihydroxyamino)oxybutoxycarbonyloxy]ethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]sulfamoyl]phenyl]-2-methylpropyl] 4-(dihydroxyamino)oxybutyl carbonate has a molecular weight of 893.88 g/mol, XLogP of 5.08, 26 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[6-[2-[4-(dihydroxyamino)oxybutoxycarbonyloxy]ethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]sulfamoyl]phenyl]-2-methylpropyl] 4-(dihydroxyamino)oxybutyl carbonate is sourced from PubChem (CID 70639583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).