[(3S)-2,2-dimethyl-3-[[(2Z)-2-[3-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-1-yl] sulfate

C40H56N8O14S2 — CID 135383957

About [(3S)-2,2-dimethyl-3-[[(2Z)-2-[3-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-1-yl] sulfate

[(3S)-2,2-dimethyl-3-[[(2Z)-2-[3-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-1-yl] sulfate (PubChem CID 135383957) has the molecular formula C40H56N8O14S2 and a molecular weight of 937.06 g/mol. Its IUPAC name is [(3S)-2,2-dimethyl-3-[[(2Z)-2-[3-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-1-yl] sulfate.

Molecular Properties

• Compound Name: [(3S)-2,2-dimethyl-3-[[(2Z)-2-[3-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-1-yl] sulfate
• PubChem CID: 135383957
• Molecular Formula: C40H56N8O14S2
• Molecular Weight: 937.06 g/mol
• Exact Mass: 936.34
• IUPAC Name: [(3S)-2,2-dimethyl-3-[[(2Z)-2-[3-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-1-yl] sulfate
• SMILES: C[n+]1cc(-c2ccc(OCC(O/N=C(\C(=O)N[C@@H]3C(=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/C40H56N8O14S2/c1-37(2,3)58-33(51)28(22-57-26-16-14-24(15-17-26)25-20-46(12)47(21-25)19-13-18-41-35(52)59-38(4,5)6)61-45-29(27-23-63-34(42-27)44-36(53)60-39(7,8)9)31(49)43-30-32(50)48(40(30,10)11)62-64(54,55)56/h14-17,20-21,23,28,30H,13,18-19,22H2,1-12H3,(H3-,41,42,43,44,49,52,53,54,55,56)/b45-29-/t28?,30-/m1/s1
• InChIKey: IVYUTLWAZGEDFU-IYZIETIWSA-N
• XLogP: 3.71
• TPSA: 271.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.06
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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 [(3S)-2,2-dimethyl-3-[[(2Z)-2-[3-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-1-yl] sulfate?

The IUPAC name of [(3S)-2,2-dimethyl-3-[[(2Z)-2-[3-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-1-yl] sulfate (CID 135383957) is [(3S)-2,2-dimethyl-3-[[(2Z)-2-[3-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-1-yl] sulfate.

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

The canonical SMILES for [(3S)-2,2-dimethyl-3-[[(2Z)-2-[3-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-1-yl] sulfate is C[n+]1cc(-c2ccc(OCC(O/N=C(\C(=O)N[C@@H]3C(=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 [(3S)-2,2-dimethyl-3-[[(2Z)-2-[3-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-1-yl] sulfate?

The InChIKey is IVYUTLWAZGEDFU-IYZIETIWSA-N. The full InChI is InChI=1S/C40H56N8O14S2/c1-37(2,3)58-33(51)28(22-57-26-16-14-24(15-17-26)25-20-46(12)47(21-25)19-13-18-41-35(52)59-38(4,5)6)61-45-29(27-23-63-34(42-27)44-36(53)60-39(7,8)9)31(49)43-30-32(50)48(40(30,10)11)62-64(54,55)56/h14-17,20-21,23,28,30H,13,18-19,22H2,1-12H3,(H3-,41,42,43,44,49,52,53,54,55,56)/b45-29-/t28?,30-/m1/s1.

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

[(3S)-2,2-dimethyl-3-[[(2Z)-2-[3-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-1-yl] sulfate has a molecular weight of 937.06 g/mol, XLogP of 3.71, 17 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-2,2-dimethyl-3-[[(2Z)-2-[3-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-4-oxoazetidin-1-yl] sulfate is sourced from PubChem (CID 135383957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).