tert-butyl 3-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-[[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-(trifluoromethylsulfonyloxy)ethylidene]amino]oxy-3-oxopropoxy]benzoyl]amino]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate

C45H62F3N8O15S2+ — CID 166746234

About tert-butyl 3-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-[[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-(trifluoromethylsulfonyloxy)ethylidene]amino]oxy-3-oxopropoxy]benzoyl]amino]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate

tert-butyl 3-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-[[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-(trifluoromethylsulfonyloxy)ethylidene]amino]oxy-3-oxopropoxy]benzoyl]amino]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate (PubChem CID 166746234) has the molecular formula C45H62F3N8O15S2+ and a molecular weight of 1076.16 g/mol. Its IUPAC name is tert-butyl 3-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-[[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-(trifluoromethylsulfonyloxy)ethylidene]amino]oxy-3-oxopropoxy]benzoyl]amino]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-[[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-(trifluoromethylsulfonyloxy)ethylidene]amino]oxy-3-oxopropoxy]benzoyl]amino]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate
• PubChem CID: 166746234
• Molecular Formula: C45H62F3N8O15S2+
• Molecular Weight: 1076.16 g/mol
• Exact Mass: 1075.37
• IUPAC Name: tert-butyl 3-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-[[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-(trifluoromethylsulfonyloxy)ethylidene]amino]oxy-3-oxopropoxy]benzoyl]amino]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)NCCCn1cc(NC(=O)c2ccc(OC[C@H](O/N=C(\C(=O)OS(=O)(=O)C(F)(F)F)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)OC(C)(C)C)cc2)c[n+]1CC1CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C45H61F3N8O15S2/c1-41(2,3)66-35(58)32(70-53-33(36(59)71-73(63,64)45(46,47)48)31-26-72-37(51-31)52-39(61)68-43(7,8)9)25-65-30-16-14-28(15-17-30)34(57)50-29-23-55(19-13-18-49-38(60)67-42(4,5)6)56(24-29)22-27-20-54(21-27)40(62)69-44(10,11)12/h14-17,23-24,26-27,32H,13,18-22,25H2,1-12H3,(H2-,49,50,51,52,57,60,61)/p+1/b53-33-/t32-/m0/s1
• InChIKey: IKEROWZEKZUCOJ-RZJMTDAFSA-O
• XLogP: 6.52
• TPSA: 274.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1076.16
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-[[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-(trifluoromethylsulfonyloxy)ethylidene]amino]oxy-3-oxopropoxy]benzoyl]amino]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-[[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-(trifluoromethylsulfonyloxy)ethylidene]amino]oxy-3-oxopropoxy]benzoyl]amino]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate (CID 166746234) is tert-butyl 3-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-[[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-(trifluoromethylsulfonyloxy)ethylidene]amino]oxy-3-oxopropoxy]benzoyl]amino]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-[[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-(trifluoromethylsulfonyloxy)ethylidene]amino]oxy-3-oxopropoxy]benzoyl]amino]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-[[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-(trifluoromethylsulfonyloxy)ethylidene]amino]oxy-3-oxopropoxy]benzoyl]amino]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)NCCCn1cc(NC(=O)c2ccc(OC[C@H](O/N=C(\C(=O)OS(=O)(=O)C(F)(F)F)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)OC(C)(C)C)cc2)c[n+]1CC1CN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 3-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-[[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-(trifluoromethylsulfonyloxy)ethylidene]amino]oxy-3-oxopropoxy]benzoyl]amino]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate?

The InChIKey is IKEROWZEKZUCOJ-RZJMTDAFSA-O. The full InChI is InChI=1S/C45H61F3N8O15S2/c1-41(2,3)66-35(58)32(70-53-33(36(59)71-73(63,64)45(46,47)48)31-26-72-37(51-31)52-39(61)68-43(7,8)9)25-65-30-16-14-28(15-17-30)34(57)50-29-23-55(19-13-18-49-38(60)67-42(4,5)6)56(24-29)22-27-20-54(21-27)40(62)69-44(10,11)12/h14-17,23-24,26-27,32H,13,18-22,25H2,1-12H3,(H2-,49,50,51,52,57,60,61)/p+1/b53-33-/t32-/m0/s1.

What are the key properties of tert-butyl 3-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-[[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-(trifluoromethylsulfonyloxy)ethylidene]amino]oxy-3-oxopropoxy]benzoyl]amino]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate?

tert-butyl 3-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-[[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-(trifluoromethylsulfonyloxy)ethylidene]amino]oxy-3-oxopropoxy]benzoyl]amino]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate has a molecular weight of 1076.16 g/mol, XLogP of 6.52, 18 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-[[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-(trifluoromethylsulfonyloxy)ethylidene]amino]oxy-3-oxopropoxy]benzoyl]amino]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 166746234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).