[4-[[[(2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl] 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoate

C45H64N4O11SSi — CID 158833982

About [4-[[[(2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl] 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoate

[4-[[[(2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl] 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoate (PubChem CID 158833982) has the molecular formula C45H64N4O11SSi and a molecular weight of 897.18 g/mol. Its IUPAC name is [4-[[[(2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl] 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoate.

Molecular Properties

• Compound Name: [4-[[[(2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl] 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoate
• PubChem CID: 158833982
• Molecular Formula: C45H64N4O11SSi
• Molecular Weight: 897.18 g/mol
• Exact Mass: 896.41
• IUPAC Name: [4-[[[(2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]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)N[C@@H](Cc3ccc(O[Si](C)(C)C(C)(C)C)cc3)C(=O)OC(C)(C)C)cc2)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C45H64N4O11SSi/c1-30(47-40(52)58-43(5,6)7)46-34-22-20-33(21-23-34)38(50)56-35-24-18-32(19-25-35)29-49(41(53)59-44(8,9)10)61(54,55)48-37(39(51)57-42(2,3)4)28-31-16-26-36(27-17-31)60-62(14,15)45(11,12)13/h16-27,37,48H,28-29H2,1-15H3,(H,46,47,52)/t37-/m0/s1
• InChIKey: IXJZUAQUOFYWQY-QNGWXLTQSA-N
• XLogP: 9.39
• TPSA: 188.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.18
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-[[[(2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl] 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoate?

The IUPAC name of [4-[[[(2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl] 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoate (CID 158833982) is [4-[[[(2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl] 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoate.

What is the SMILES notation for [4-[[[(2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl] 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoate?

The canonical SMILES for [4-[[[(2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]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)N[C@@H](Cc3ccc(O[Si](C)(C)C(C)(C)C)cc3)C(=O)OC(C)(C)C)cc2)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of [4-[[[(2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl] 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoate?

The InChIKey is IXJZUAQUOFYWQY-QNGWXLTQSA-N. The full InChI is InChI=1S/C45H64N4O11SSi/c1-30(47-40(52)58-43(5,6)7)46-34-22-20-33(21-23-34)38(50)56-35-24-18-32(19-25-35)29-49(41(53)59-44(8,9)10)61(54,55)48-37(39(51)57-42(2,3)4)28-31-16-26-36(27-17-31)60-62(14,15)45(11,12)13/h16-27,37,48H,28-29H2,1-15H3,(H,46,47,52)/t37-/m0/s1.

What are the key properties of [4-[[[(2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl] 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoate?

[4-[[[(2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl] 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoate has a molecular weight of 897.18 g/mol, XLogP of 9.39, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[(2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl] 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]benzoate is sourced from PubChem (CID 158833982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).