benzhydryl 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-3-[3-fluoro-4-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoate

C49H58FN8O15S2+ — CID 129250972

About benzhydryl 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-3-[3-fluoro-4-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoate

benzhydryl 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-3-[3-fluoro-4-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoate (PubChem CID 129250972) has the molecular formula C49H58FN8O15S2+ and a molecular weight of 1082.18 g/mol. Its IUPAC name is benzhydryl 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-3-[3-fluoro-4-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoate.

Molecular Properties

• Compound Name: benzhydryl 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-3-[3-fluoro-4-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoate
• PubChem CID: 129250972
• Molecular Formula: C49H58FN8O15S2+
• Molecular Weight: 1082.18 g/mol
• Exact Mass: 1081.34
• IUPAC Name: benzhydryl 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-3-[3-fluoro-4-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoate
• SMILES: C[n+]1cc(-c2ccc(OCC(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(c3ccccc3)c3ccccc3)cc2F)cn1CC(O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C49H57FN8O15S2/c1-47(2,3)70-45(63)51-23-32(59)26-57-25-31(24-56(57)9)34-21-20-33(22-35(34)50)68-27-37(43(62)69-39(29-16-12-10-13-17-29)30-18-14-11-15-19-30)72-55-38(36-28-74-44(52-36)54-46(64)71-48(4,5)6)41(60)53-40-42(61)58(49(40,7)8)73-75(65,66)67/h10-22,24-25,28,32,37,39-40,59H,23,26-27H2,1-9H3,(H3-,51,52,53,54,60,63,64,65,66,67)/p+1
• InChIKey: LFYPYOABOXKXQI-UHFFFAOYSA-O
• XLogP: 5.15
• TPSA: 288.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.18
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl 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-3-[3-fluoro-4-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoate?

The IUPAC name of benzhydryl 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-3-[3-fluoro-4-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoate (CID 129250972) is benzhydryl 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-3-[3-fluoro-4-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoate.

What is the SMILES notation for benzhydryl 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-3-[3-fluoro-4-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoate?

The canonical SMILES for benzhydryl 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-3-[3-fluoro-4-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoate is C[n+]1cc(-c2ccc(OCC(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(c3ccccc3)c3ccccc3)cc2F)cn1CC(O)CNC(=O)OC(C)(C)C.

What is the InChIKey of benzhydryl 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-3-[3-fluoro-4-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoate?

The InChIKey is LFYPYOABOXKXQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H57FN8O15S2/c1-47(2,3)70-45(63)51-23-32(59)26-57-25-31(24-56(57)9)34-21-20-33(22-35(34)50)68-27-37(43(62)69-39(29-16-12-10-13-17-29)30-18-14-11-15-19-30)72-55-38(36-28-74-44(52-36)54-46(64)71-48(4,5)6)41(60)53-40-42(61)58(49(40,7)8)73-75(65,66)67/h10-22,24-25,28,32,37,39-40,59H,23,26-27H2,1-9H3,(H3-,51,52,53,54,60,63,64,65,66,67)/p+1.

What are the key properties of benzhydryl 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-3-[3-fluoro-4-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoate?

benzhydryl 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-3-[3-fluoro-4-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoate has a molecular weight of 1082.18 g/mol, XLogP of 5.15, 20 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 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-3-[3-fluoro-4-[1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methylpyrazol-2-ium-4-yl]phenoxy]propanoate is sourced from PubChem (CID 129250972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).