4-O-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-(1-methylimidazol-4-yl)sulfonylamino] 1-O-[1-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methyl-4-sulfamoylimidazol-1-ium-2-yl] (E)-but-2-enedioate

C56H65N8O10S2+ — CID 57476711

IUPAC4-O-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-(1-methylimidazol-4-yl)sulfonylamino] 1-O-[1-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methyl-4-sulfamoylimidazol-1-ium-2-yl] (E)-but-2-enedioate
SMILESCn1cnc(S(=O)(=O)N(CCOc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)OC(=O)/C=C/C(=O)OC2=NC(S(N)(=O)=O)=C[N+]2(C)CCOc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)c1
InChIInChI=1S/C56H65N8O10S2/c1-60-37-52(58-39-60)76(69,70)63(29-31-71-44-19-15-42-17-21-50(61-25-9-26-61)48(46(42)35-44)33-40-11-5-3-6-12-40)74-55(66)24-23-54(65)73-56-59-53(75(57,67)68)38-64(56,2)30-32-72-45-20-16-43-18-22-51(62-27-10-28-62)49(47(43)36-45)34-41-13-7-4-8-14-41/h3-8,11-16,19-20,23-24,35-39,48-51H,9-10,17-18,21-22,25-34H2,1-2H3,(H2,57,67,68)/q+1/b24-23+/t48-,49-,50+,51+,64?/m1/s1
InChIKeyGMLIKRKNRVQYSB-VFPUYVPFSA-N
MW1074.32 g/mol
LogP5.72
Rot. Bonds20

About 4-O-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-(1-methylimidazol-4-yl)sulfonylamino] 1-O-[1-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methyl-4-sulfamoylimidazol-1-ium-2-yl] (E)-but-2-enedioate

4-O-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-(1-methylimidazol-4-yl)sulfonylamino] 1-O-[1-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methyl-4-sulfamoylimidazol-1-ium-2-yl] (E)-but-2-enedioate (PubChem CID 57476711) has the molecular formula C56H65N8O10S2+ and a molecular weight of 1074.32 g/mol. Its IUPAC name is 4-O-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-(1-methylimidazol-4-yl)sulfonylamino] 1-O-[1-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methyl-4-sulfamoylimidazol-1-ium-2-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-(1-methylimidazol-4-yl)sulfonylamino] 1-O-[1-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methyl-4-sulfamoylimidazol-1-ium-2-yl] (E)-but-2-enedioate
PubChem CID57476711
Molecular FormulaC56H65N8O10S2+
Molecular Weight1074.32 g/mol
Exact Mass1073.43
IUPAC Name4-O-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-(1-methylimidazol-4-yl)sulfonylamino] 1-O-[1-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methyl-4-sulfamoylimidazol-1-ium-2-yl] (E)-but-2-enedioate
SMILESCn1cnc(S(=O)(=O)N(CCOc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)OC(=O)/C=C/C(=O)OC2=NC(S(N)(=O)=O)=C[N+]2(C)CCOc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)c1
InChIInChI=1S/C56H65N8O10S2/c1-60-37-52(58-39-60)76(69,70)63(29-31-71-44-19-15-42-17-21-50(61-25-9-26-61)48(46(42)35-44)33-40-11-5-3-6-12-40)74-55(66)24-23-54(65)73-56-59-53(75(57,67)68)38-64(56,2)30-32-72-45-20-16-43-18-22-51(62-27-10-28-62)49(47(43)36-45)34-41-13-7-4-8-14-41/h3-8,11-16,19-20,23-24,35-39,48-51H,9-10,17-18,21-22,25-34H2,1-2H3,(H2,57,67,68)/q+1/b24-23+/t48-,49-,50+,51+,64?/m1/s1
InChIKeyGMLIKRKNRVQYSB-VFPUYVPFSA-N
XLogP5.72
TPSA205.26 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001074.32
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-O-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-(1-methylimidazol-4-yl)sulfonylamino] 1-O-[1-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methyl-4-sulfamoylimidazol-1-ium-2-yl] (E)-but-2-enedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-(1-methylimidazol-4-yl)sulfonylamino] 1-O-[1-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methyl-4-sulfamoylimidazol-1-ium-2-yl] (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-(1-methylimidazol-4-yl)sulfonylamino] 1-O-[1-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methyl-4-sulfamoylimidazol-1-ium-2-yl] (E)-but-2-enedioate (CID 57476711) is 4-O-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-(1-methylimidazol-4-yl)sulfonylamino] 1-O-[1-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methyl-4-sulfamoylimidazol-1-ium-2-yl] (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-(1-methylimidazol-4-yl)sulfonylamino] 1-O-[1-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methyl-4-sulfamoylimidazol-1-ium-2-yl] (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-(1-methylimidazol-4-yl)sulfonylamino] 1-O-[1-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methyl-4-sulfamoylimidazol-1-ium-2-yl] (E)-but-2-enedioate is Cn1cnc(S(=O)(=O)N(CCOc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)OC(=O)/C=C/C(=O)OC2=NC(S(N)(=O)=O)=C[N+]2(C)CCOc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)c1.
What is the InChIKey of 4-O-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-(1-methylimidazol-4-yl)sulfonylamino] 1-O-[1-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methyl-4-sulfamoylimidazol-1-ium-2-yl] (E)-but-2-enedioate?
The InChIKey is GMLIKRKNRVQYSB-VFPUYVPFSA-N. The full InChI is InChI=1S/C56H65N8O10S2/c1-60-37-52(58-39-60)76(69,70)63(29-31-71-44-19-15-42-17-21-50(61-25-9-26-61)48(46(42)35-44)33-40-11-5-3-6-12-40)74-55(66)24-23-54(65)73-56-59-53(75(57,67)68)38-64(56,2)30-32-72-45-20-16-43-18-22-51(62-27-10-28-62)49(47(43)36-45)34-41-13-7-4-8-14-41/h3-8,11-16,19-20,23-24,35-39,48-51H,9-10,17-18,21-22,25-34H2,1-2H3,(H2,57,67,68)/q+1/b24-23+/t48-,49-,50+,51+,64?/m1/s1.
What are the key properties of 4-O-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-(1-methylimidazol-4-yl)sulfonylamino] 1-O-[1-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methyl-4-sulfamoylimidazol-1-ium-2-yl] (E)-but-2-enedioate?
4-O-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-(1-methylimidazol-4-yl)sulfonylamino] 1-O-[1-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methyl-4-sulfamoylimidazol-1-ium-2-yl] (E)-but-2-enedioate has a molecular weight of 1074.32 g/mol, XLogP of 5.72, 20 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-(1-methylimidazol-4-yl)sulfonylamino] 1-O-[1-[2-[[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methyl-4-sulfamoylimidazol-1-ium-2-yl] (E)-but-2-enedioate is sourced from PubChem (CID 57476711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).