[4-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylsulfamoyl]phenyl]methyl 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]benzoate

C44H49N5O9S — CID 71257001

About [4-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylsulfamoyl]phenyl]methyl 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]benzoate

[4-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylsulfamoyl]phenyl]methyl 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]benzoate (PubChem CID 71257001) has the molecular formula C44H49N5O9S and a molecular weight of 823.97 g/mol. Its IUPAC name is [4-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylsulfamoyl]phenyl]methyl 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]benzoate.

Molecular Properties

• Compound Name: [4-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylsulfamoyl]phenyl]methyl 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]benzoate
• PubChem CID: 71257001
• Molecular Formula: C44H49N5O9S
• Molecular Weight: 823.97 g/mol
• Exact Mass: 823.33
• IUPAC Name: [4-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylsulfamoyl]phenyl]methyl 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]benzoate
• SMILES: O=C(NC(c1ccccc1)c1cccc(C(=O)OCc2ccc(S(=O)(=O)NCCCCNC[C@@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C44H49N5O9S/c50-37-17-15-35(36-16-18-40(52)47-42(36)37)38(51)26-45-21-4-5-22-46-59(55,56)34-13-11-29(12-14-34)28-57-43(53)33-10-6-9-32(25-33)41(31-7-2-1-3-8-31)48-44(54)58-39-27-49-23-19-30(39)20-24-49/h1-3,6-18,25,30,38-39,41,45-46,50-51H,4-5,19-24,26-28H2,(H,47,52)(H,48,54)/t38-,39+,41?/m1/s1
• InChIKey: GDUGULIQJSACSB-GLGYKYHRSA-N
• XLogP: 4.88
• TPSA: 199.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.97
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylsulfamoyl]phenyl]methyl 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]benzoate?

The IUPAC name of [4-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylsulfamoyl]phenyl]methyl 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]benzoate (CID 71257001) is [4-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylsulfamoyl]phenyl]methyl 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]benzoate.

What is the SMILES notation for [4-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylsulfamoyl]phenyl]methyl 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]benzoate?

The canonical SMILES for [4-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylsulfamoyl]phenyl]methyl 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]benzoate is O=C(NC(c1ccccc1)c1cccc(C(=O)OCc2ccc(S(=O)(=O)NCCCCNC[C@@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1)O[C@H]1CN2CCC1CC2.

What is the InChIKey of [4-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylsulfamoyl]phenyl]methyl 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]benzoate?

The InChIKey is GDUGULIQJSACSB-GLGYKYHRSA-N. The full InChI is InChI=1S/C44H49N5O9S/c50-37-17-15-35(36-16-18-40(52)47-42(36)37)38(51)26-45-21-4-5-22-46-59(55,56)34-13-11-29(12-14-34)28-57-43(53)33-10-6-9-32(25-33)41(31-7-2-1-3-8-31)48-44(54)58-39-27-49-23-19-30(39)20-24-49/h1-3,6-18,25,30,38-39,41,45-46,50-51H,4-5,19-24,26-28H2,(H,47,52)(H,48,54)/t38-,39+,41?/m1/s1.

What are the key properties of [4-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylsulfamoyl]phenyl]methyl 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]benzoate?

[4-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylsulfamoyl]phenyl]methyl 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]benzoate has a molecular weight of 823.97 g/mol, XLogP of 4.88, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylsulfamoyl]phenyl]methyl 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]benzoate is sourced from PubChem (CID 71257001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).