[2,2-dimethyl-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-[(2-methylpropan-2-yl)oxy]-3-[4-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]carbamoyl]phenoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidin-1-yl] sulfate

C49H70N10O17S2 — CID 166746247

About [2,2-dimethyl-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-[(2-methylpropan-2-yl)oxy]-3-[4-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]carbamoyl]phenoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidin-1-yl] sulfate

[2,2-dimethyl-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-[(2-methylpropan-2-yl)oxy]-3-[4-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]carbamoyl]phenoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidin-1-yl] sulfate (PubChem CID 166746247) has the molecular formula C49H70N10O17S2 and a molecular weight of 1135.29 g/mol. Its IUPAC name is [2,2-dimethyl-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-[(2-methylpropan-2-yl)oxy]-3-[4-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]carbamoyl]phenoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidin-1-yl] sulfate.

Molecular Properties

• Compound Name: [2,2-dimethyl-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-[(2-methylpropan-2-yl)oxy]-3-[4-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]carbamoyl]phenoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidin-1-yl] sulfate
• PubChem CID: 166746247
• Molecular Formula: C49H70N10O17S2
• Molecular Weight: 1135.29 g/mol
• Exact Mass: 1134.44
• IUPAC Name: [2,2-dimethyl-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-[(2-methylpropan-2-yl)oxy]-3-[4-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]carbamoyl]phenoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidin-1-yl] sulfate
• SMILES: CC(C)(C)OC(=O)NCCCn1cc(NC(=O)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(C)(C)C)cc2)c[n+]1CC1CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C49H70N10O17S2/c1-45(2,3)71-40(63)34(75-55-35(33-28-77-41(52-33)54-43(65)73-47(7,8)9)38(61)53-36-39(62)59(49(36,13)14)76-78(67,68)69)27-70-32-18-16-30(17-19-32)37(60)51-31-25-57(21-15-20-50-42(64)72-46(4,5)6)58(26-31)24-29-22-56(23-29)44(66)74-48(10,11)12/h16-19,25-26,28-29,34,36H,15,20-24,27H2,1-14H3,(H4-,50,51,52,53,54,60,61,64,65,67,68,69)
• InChIKey: GBOPSOPCTBBYTP-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 329.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1135.29
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

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 [2,2-dimethyl-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-[(2-methylpropan-2-yl)oxy]-3-[4-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]carbamoyl]phenoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidin-1-yl] sulfate?

The IUPAC name of [2,2-dimethyl-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-[(2-methylpropan-2-yl)oxy]-3-[4-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]carbamoyl]phenoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidin-1-yl] sulfate (CID 166746247) is [2,2-dimethyl-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-[(2-methylpropan-2-yl)oxy]-3-[4-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]carbamoyl]phenoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidin-1-yl] sulfate.

What is the SMILES notation for [2,2-dimethyl-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-[(2-methylpropan-2-yl)oxy]-3-[4-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]carbamoyl]phenoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidin-1-yl] sulfate?

The canonical SMILES for [2,2-dimethyl-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-[(2-methylpropan-2-yl)oxy]-3-[4-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]carbamoyl]phenoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidin-1-yl] sulfate is CC(C)(C)OC(=O)NCCCn1cc(NC(=O)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(C)(C)C)cc2)c[n+]1CC1CN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of [2,2-dimethyl-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-[(2-methylpropan-2-yl)oxy]-3-[4-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]carbamoyl]phenoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidin-1-yl] sulfate?

The InChIKey is GBOPSOPCTBBYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H70N10O17S2/c1-45(2,3)71-40(63)34(75-55-35(33-28-77-41(52-33)54-43(65)73-47(7,8)9)38(61)53-36-39(62)59(49(36,13)14)76-78(67,68)69)27-70-32-18-16-30(17-19-32)37(60)51-31-25-57(21-15-20-50-42(64)72-46(4,5)6)58(26-31)24-29-22-56(23-29)44(66)74-48(10,11)12/h16-19,25-26,28-29,34,36H,15,20-24,27H2,1-14H3,(H4-,50,51,52,53,54,60,61,64,65,67,68,69).

What are the key properties of [2,2-dimethyl-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-[(2-methylpropan-2-yl)oxy]-3-[4-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]carbamoyl]phenoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidin-1-yl] sulfate?

[2,2-dimethyl-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-[(2-methylpropan-2-yl)oxy]-3-[4-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]carbamoyl]phenoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidin-1-yl] sulfate has a molecular weight of 1135.29 g/mol, XLogP of 4.62, 20 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-dimethyl-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-[(2-methylpropan-2-yl)oxy]-3-[4-[[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]carbamoyl]phenoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-4-oxoazetidin-1-yl] sulfate is sourced from PubChem (CID 166746247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).