tert-butyl 2-[[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methyl-3-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]propanoate

C41H59N8O14S2+ — CID 129250683

About tert-butyl 2-[[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methyl-3-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]propanoate

tert-butyl 2-[[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methyl-3-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]propanoate (PubChem CID 129250683) has the molecular formula C41H59N8O14S2+ and a molecular weight of 952.10 g/mol. Its IUPAC name is tert-butyl 2-[[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methyl-3-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methyl-3-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]propanoate
• PubChem CID: 129250683
• Molecular Formula: C41H59N8O14S2+
• Molecular Weight: 952.10 g/mol
• Exact Mass: 951.36
• IUPAC Name: tert-butyl 2-[[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methyl-3-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]propanoate
• SMILES: C[n+]1cc(-c2ccc(OCC(C)(ON=C(C(=O)NC3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)OC(C)(C)C)cc2)cn1CCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C41H58N8O14S2/c1-37(2,3)59-33(52)41(12,24-58-27-17-15-25(16-18-27)26-21-47(13)48(22-26)20-14-19-42-35(53)60-38(4,5)6)62-46-29(28-23-64-34(43-28)45-36(54)61-39(7,8)9)31(50)44-30-32(51)49(40(30,10)11)63-65(55,56)57/h15-18,21-23,30H,14,19-20,24H2,1-13H3,(H3-,42,43,44,45,50,53,54,55,56,57)/p+1
• InChIKey: PUBBCIXKWONELP-UHFFFAOYSA-O
• XLogP: 4.44
• TPSA: 268.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.10
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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 2-[[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methyl-3-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]propanoate?

The IUPAC name of tert-butyl 2-[[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methyl-3-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]propanoate (CID 129250683) is tert-butyl 2-[[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methyl-3-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]propanoate.

What is the SMILES notation for tert-butyl 2-[[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methyl-3-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]propanoate?

The canonical SMILES for tert-butyl 2-[[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methyl-3-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]propanoate is C[n+]1cc(-c2ccc(OCC(C)(ON=C(C(=O)NC3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)OC(C)(C)C)cc2)cn1CCCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methyl-3-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]propanoate?

The InChIKey is PUBBCIXKWONELP-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H58N8O14S2/c1-37(2,3)59-33(52)41(12,24-58-27-17-15-25(16-18-27)26-21-47(13)48(22-26)20-14-19-42-35(53)60-38(4,5)6)62-46-29(28-23-64-34(43-28)45-36(54)61-39(7,8)9)31(50)44-30-32(51)49(40(30,10)11)63-65(55,56)57/h15-18,21-23,30H,14,19-20,24H2,1-13H3,(H3-,42,43,44,45,50,53,54,55,56,57)/p+1.

What are the key properties of tert-butyl 2-[[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methyl-3-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]propanoate?

tert-butyl 2-[[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methyl-3-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]propanoate has a molecular weight of 952.10 g/mol, XLogP of 4.44, 17 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methyl-3-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]propanoate is sourced from PubChem (CID 129250683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).