[(3S)-3-[[(2Z)-2-[(2S)-3-[3-fluoro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(prop-2-enoxycarbonylamino)pyrazol-2-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]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate

C44H60FN9O16S2 — CID 135383843

About [(3S)-3-[[(2Z)-2-[(2S)-3-[3-fluoro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(prop-2-enoxycarbonylamino)pyrazol-2-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]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate

[(3S)-3-[[(2Z)-2-[(2S)-3-[3-fluoro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(prop-2-enoxycarbonylamino)pyrazol-2-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]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (PubChem CID 135383843) has the molecular formula C44H60FN9O16S2 and a molecular weight of 1054.14 g/mol. Its IUPAC name is [(3S)-3-[[(2Z)-2-[(2S)-3-[3-fluoro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(prop-2-enoxycarbonylamino)pyrazol-2-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]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate.

Molecular Properties

• Compound Name: [(3S)-3-[[(2Z)-2-[(2S)-3-[3-fluoro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(prop-2-enoxycarbonylamino)pyrazol-2-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]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
• PubChem CID: 135383843
• Molecular Formula: C44H60FN9O16S2
• Molecular Weight: 1054.14 g/mol
• Exact Mass: 1053.36
• IUPAC Name: [(3S)-3-[[(2Z)-2-[(2S)-3-[3-fluoro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(prop-2-enoxycarbonylamino)pyrazol-2-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]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
• SMILES: C=CCOC(=O)Nc1c(-c2ccc(OC[C@H](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)cc2F)c[n+](CCCNC(=O)OC(C)(C)C)n1C
• InChI: InChI=1S/C44H60FN9O16S2/c1-14-20-64-39(59)49-33-27(22-53(52(33)13)19-15-18-46-38(58)67-42(5,6)7)26-17-16-25(21-28(26)45)65-23-30(36(57)66-41(2,3)4)69-51-31(29-24-71-37(47-29)50-40(60)68-43(8,9)10)34(55)48-32-35(56)54(44(32,11)12)70-72(61,62)63/h14,16-17,21-22,24,30,32H,1,15,18-20,23H2,2-13H3,(H4,46,47,48,50,55,58,60,61,62,63)/b51-31-/t30-,32+/m0/s1
• InChIKey: REUHOTQHOZOEBH-YXQQBJLBSA-N
• XLogP: 4.58
• TPSA: 309.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1054.14
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2Z)-2-[(2S)-3-[3-fluoro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(prop-2-enoxycarbonylamino)pyrazol-2-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]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The IUPAC name of [(3S)-3-[[(2Z)-2-[(2S)-3-[3-fluoro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(prop-2-enoxycarbonylamino)pyrazol-2-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]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate (CID 135383843) is [(3S)-3-[[(2Z)-2-[(2S)-3-[3-fluoro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(prop-2-enoxycarbonylamino)pyrazol-2-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]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate.

What is the SMILES notation for [(3S)-3-[[(2Z)-2-[(2S)-3-[3-fluoro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(prop-2-enoxycarbonylamino)pyrazol-2-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]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The canonical SMILES for [(3S)-3-[[(2Z)-2-[(2S)-3-[3-fluoro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(prop-2-enoxycarbonylamino)pyrazol-2-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]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate is C=CCOC(=O)Nc1c(-c2ccc(OC[C@H](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)cc2F)c[n+](CCCNC(=O)OC(C)(C)C)n1C.

What is the InChIKey of [(3S)-3-[[(2Z)-2-[(2S)-3-[3-fluoro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(prop-2-enoxycarbonylamino)pyrazol-2-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]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

The InChIKey is REUHOTQHOZOEBH-YXQQBJLBSA-N. The full InChI is InChI=1S/C44H60FN9O16S2/c1-14-20-64-39(59)49-33-27(22-53(52(33)13)19-15-18-46-38(58)67-42(5,6)7)26-17-16-25(21-28(26)45)65-23-30(36(57)66-41(2,3)4)69-51-31(29-24-71-37(47-29)50-40(60)68-43(8,9)10)34(55)48-32-35(56)54(44(32,11)12)70-72(61,62)63/h14,16-17,21-22,24,30,32H,1,15,18-20,23H2,2-13H3,(H4,46,47,48,50,55,58,60,61,62,63)/b51-31-/t30-,32+/m0/s1.

What are the key properties of [(3S)-3-[[(2Z)-2-[(2S)-3-[3-fluoro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(prop-2-enoxycarbonylamino)pyrazol-2-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]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate?

[(3S)-3-[[(2Z)-2-[(2S)-3-[3-fluoro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(prop-2-enoxycarbonylamino)pyrazol-2-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]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate has a molecular weight of 1054.14 g/mol, XLogP of 4.58, 20 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[(2Z)-2-[(2S)-3-[3-fluoro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(prop-2-enoxycarbonylamino)pyrazol-2-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]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate is sourced from PubChem (CID 135383843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).