[(3S)-3-[[(2Z)-2-[(2S)-2-[(2R)-6-[1-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-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

C51H73N9O17S2 — CID 142554422

About [(3S)-3-[[(2Z)-2-[(2S)-2-[(2R)-6-[1-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-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)-2-[(2R)-6-[1-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-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 142554422) has the molecular formula C51H73N9O17S2 and a molecular weight of 1148.32 g/mol. Its IUPAC name is [(3S)-3-[[(2Z)-2-[(2S)-2-[(2R)-6-[1-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-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)-2-[(2R)-6-[1-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-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: 142554422
• Molecular Formula: C51H73N9O17S2
• Molecular Weight: 1148.32 g/mol
• Exact Mass: 1147.46
• IUPAC Name: [(3S)-3-[[(2Z)-2-[(2S)-2-[(2R)-6-[1-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-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: CC(C)(C)OC(=O)NC[C@H](O)Cn1cc(-c2ccc3c(c2)CC[C@H]([C@](C)(O/N=C(\C(=O)N[C@@H]2C(=O)N(OS(=O)(=O)[O-])C2(C)C)c2csc(NC(=O)OC(C)(C)C)n2)C(=O)OC(C)(C)C)O3)c[n+]1CC1CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C51H73N9O17S2/c1-46(2,3)72-41(64)51(15,76-56-37(34-28-78-42(53-34)55-44(66)74-48(7,8)9)39(62)54-38-40(63)60(50(38,13)14)77-79(68,69)70)36-19-17-31-20-30(16-18-35(31)71-36)32-25-58(24-29-22-57(23-29)45(67)75-49(10,11)12)59(26-32)27-33(61)21-52-43(65)73-47(4,5)6/h16,18,20,25-26,28-29,33,36,38,61H,17,19,21-24,27H2,1-15H3,(H3-,52,53,54,55,62,65,66,68,69,70)/b56-37-/t33-,36+,38+,51-/m0/s1
• InChIKey: ORZOPQUHELKZIQ-NTUNQNRASA-N
• XLogP: 4.71
• TPSA: 321.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1148.32
LogP ≤ 5	4.71
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': '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 [(3S)-3-[[(2Z)-2-[(2S)-2-[(2R)-6-[1-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-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)-2-[(2R)-6-[1-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-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 142554422) is [(3S)-3-[[(2Z)-2-[(2S)-2-[(2R)-6-[1-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-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)-2-[(2R)-6-[1-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-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)-2-[(2R)-6-[1-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-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 CC(C)(C)OC(=O)NC[C@H](O)Cn1cc(-c2ccc3c(c2)CC[C@H]([C@](C)(O/N=C(\C(=O)N[C@@H]2C(=O)N(OS(=O)(=O)[O-])C2(C)C)c2csc(NC(=O)OC(C)(C)C)n2)C(=O)OC(C)(C)C)O3)c[n+]1CC1CN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of [(3S)-3-[[(2Z)-2-[(2S)-2-[(2R)-6-[1-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-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 ORZOPQUHELKZIQ-NTUNQNRASA-N. The full InChI is InChI=1S/C51H73N9O17S2/c1-46(2,3)72-41(64)51(15,76-56-37(34-28-78-42(53-34)55-44(66)74-48(7,8)9)39(62)54-38-40(63)60(50(38,13)14)77-79(68,69)70)36-19-17-31-20-30(16-18-35(31)71-36)32-25-58(24-29-22-57(23-29)45(67)75-49(10,11)12)59(26-32)27-33(61)21-52-43(65)73-47(4,5)6/h16,18,20,25-26,28-29,33,36,38,61H,17,19,21-24,27H2,1-15H3,(H3-,52,53,54,55,62,65,66,68,69,70)/b56-37-/t33-,36+,38+,51-/m0/s1.

What are the key properties of [(3S)-3-[[(2Z)-2-[(2S)-2-[(2R)-6-[1-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-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)-2-[(2R)-6-[1-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-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 1148.32 g/mol, XLogP of 4.71, 17 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[(2Z)-2-[(2S)-2-[(2R)-6-[1-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-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 142554422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).