[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]sulfamoyl]amino]methyl]phenyl] 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoate

C36H52N4O10S — CID 162196001

About [4-[[(2-methylpropan-2-yl)oxycarbonyl-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]sulfamoyl]amino]methyl]phenyl] 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoate

[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]sulfamoyl]amino]methyl]phenyl] 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoate (PubChem CID 162196001) has the molecular formula C36H52N4O10S and a molecular weight of 732.90 g/mol. Its IUPAC name is [4-[[(2-methylpropan-2-yl)oxycarbonyl-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]sulfamoyl]amino]methyl]phenyl] 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoate.

Molecular Properties

• Compound Name: [4-[[(2-methylpropan-2-yl)oxycarbonyl-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]sulfamoyl]amino]methyl]phenyl] 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoate
• PubChem CID: 162196001
• Molecular Formula: C36H52N4O10S
• Molecular Weight: 732.90 g/mol
• Exact Mass: 732.34
• IUPAC Name: [4-[[(2-methylpropan-2-yl)oxycarbonyl-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]sulfamoyl]amino]methyl]phenyl] 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoate
• SMILES: C/C(=N\c1ccc(C(=O)Oc2ccc(CN(C(=O)OC(C)(C)C)S(=O)(=O)NCCCCCC(=O)OC(C)(C)C)cc2)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C36H52N4O10S/c1-25(39-32(43)49-35(5,6)7)38-28-19-17-27(18-20-28)31(42)47-29-21-15-26(16-22-29)24-40(33(44)50-36(8,9)10)51(45,46)37-23-13-11-12-14-30(41)48-34(2,3)4/h15-22,37H,11-14,23-24H2,1-10H3,(H,38,39,43)
• InChIKey: ZQYDSNPEJNPRAY-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 179.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.90
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-methylpropan-2-yl)oxycarbonyl-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]sulfamoyl]amino]methyl]phenyl] 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoate?

The IUPAC name of [4-[[(2-methylpropan-2-yl)oxycarbonyl-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]sulfamoyl]amino]methyl]phenyl] 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoate (CID 162196001) is [4-[[(2-methylpropan-2-yl)oxycarbonyl-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]sulfamoyl]amino]methyl]phenyl] 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoate.

What is the SMILES notation for [4-[[(2-methylpropan-2-yl)oxycarbonyl-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]sulfamoyl]amino]methyl]phenyl] 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoate?

The canonical SMILES for [4-[[(2-methylpropan-2-yl)oxycarbonyl-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]sulfamoyl]amino]methyl]phenyl] 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoate is C/C(=N\c1ccc(C(=O)Oc2ccc(CN(C(=O)OC(C)(C)C)S(=O)(=O)NCCCCCC(=O)OC(C)(C)C)cc2)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of [4-[[(2-methylpropan-2-yl)oxycarbonyl-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]sulfamoyl]amino]methyl]phenyl] 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoate?

The InChIKey is ZQYDSNPEJNPRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N4O10S/c1-25(39-32(43)49-35(5,6)7)38-28-19-17-27(18-20-28)31(42)47-29-21-15-26(16-22-29)24-40(33(44)50-36(8,9)10)51(45,46)37-23-13-11-12-14-30(41)48-34(2,3)4/h15-22,37H,11-14,23-24H2,1-10H3,(H,38,39,43).

What are the key properties of [4-[[(2-methylpropan-2-yl)oxycarbonyl-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]sulfamoyl]amino]methyl]phenyl] 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoate?

[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]sulfamoyl]amino]methyl]phenyl] 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoate has a molecular weight of 732.90 g/mol, XLogP of 6.95, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2-methylpropan-2-yl)oxycarbonyl-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]sulfamoyl]amino]methyl]phenyl] 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoate is sourced from PubChem (CID 162196001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).