[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]methyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate

C43H57N5O12S — CID 155093483

About [4-[[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]methyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate

[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]methyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate (PubChem CID 155093483) has the molecular formula C43H57N5O12S and a molecular weight of 868.02 g/mol. Its IUPAC name is [4-[[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]methyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate.

Molecular Properties

• Compound Name: [4-[[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]methyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
• PubChem CID: 155093483
• Molecular Formula: C43H57N5O12S
• Molecular Weight: 868.02 g/mol
• Exact Mass: 867.37
• IUPAC Name: [4-[[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]methyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
• SMILES: CC(C)(C)OC(=O)NC(=Nc1ccc(C(=O)Oc2ccc(CN(C(=O)OC(C)(C)C)S(=O)(=O)NC(Cc3ccccc3)C(=O)OC(C)(C)C)cc2)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C43H57N5O12S/c1-40(2,3)57-35(50)33(26-28-16-14-13-15-17-28)47-61(54,55)48(39(53)60-43(10,11)12)27-29-18-24-32(25-19-29)56-34(49)30-20-22-31(23-21-30)44-36(45-37(51)58-41(4,5)6)46-38(52)59-42(7,8)9/h13-25,33,47H,26-27H2,1-12H3,(H2,44,45,46,51,52)
• InChIKey: MELGLRJOPBBUSD-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 217.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.02
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]methyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?

The IUPAC name of [4-[[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]methyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate (CID 155093483) is [4-[[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]methyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate.

What is the SMILES notation for [4-[[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]methyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?

The canonical SMILES for [4-[[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]methyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate is CC(C)(C)OC(=O)NC(=Nc1ccc(C(=O)Oc2ccc(CN(C(=O)OC(C)(C)C)S(=O)(=O)NC(Cc3ccccc3)C(=O)OC(C)(C)C)cc2)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of [4-[[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]methyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?

The InChIKey is MELGLRJOPBBUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H57N5O12S/c1-40(2,3)57-35(50)33(26-28-16-14-13-15-17-28)47-61(54,55)48(39(53)60-43(10,11)12)27-29-18-24-32(25-19-29)56-34(49)30-20-22-31(23-21-30)44-36(45-37(51)58-41(4,5)6)46-38(52)59-42(7,8)9/h13-25,33,47H,26-27H2,1-12H3,(H2,44,45,46,51,52).

What are the key properties of [4-[[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]methyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate?

[4-[[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]methyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate has a molecular weight of 868.02 g/mol, XLogP of 7.47, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]sulfamoyl]amino]methyl]phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate is sourced from PubChem (CID 155093483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).