[(3S)-3-[[(2Z)-2-[(2S)-2-[(2R)-6-[1-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-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

C50H73N9O17S2 — CID 138524053

About [(3S)-3-[[(2Z)-2-[(2S)-2-[(2R)-6-[1-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-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 138524053) has the molecular formula C50H73N9O17S2 and a molecular weight of 1136.31 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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-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: 138524053
• Molecular Formula: C50H73N9O17S2
• Molecular Weight: 1136.31 g/mol
• Exact Mass: 1135.46
• IUPAC Name: [(3S)-3-[[(2Z)-2-[(2S)-2-[(2R)-6-[1-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-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)NCCCn1cc(-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+]1C[C@@H](O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C50H73N9O17S2/c1-45(2,3)71-40(63)50(15,75-56-36(33-28-77-41(53-33)55-44(66)74-48(10,11)12)38(61)54-37-39(62)59(49(37,13)14)76-78(67,68)69)35-20-18-30-23-29(17-19-34(30)70-35)31-25-57(22-16-21-51-42(64)72-46(4,5)6)58(26-31)27-32(60)24-52-43(65)73-47(7,8)9/h17,19,23,25-26,28,32,35,37,60H,16,18,20-22,24,27H2,1-15H3,(H4-,51,52,53,54,55,61,64,65,66,67,68,69)/b56-36-/t32-,35+,37+,50-/m0/s1
• InChIKey: ZVEKNWDSTLTPFG-PPIVRHMZSA-N
• XLogP: 4.76
• TPSA: 329.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1136.31
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	5
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 [(3S)-3-[[(2Z)-2-[(2S)-2-[(2R)-6-[1-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-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 138524053) is [(3S)-3-[[(2Z)-2-[(2S)-2-[(2R)-6-[1-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-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)NCCCn1cc(-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+]1C[C@@H](O)CNC(=O)OC(C)(C)C.

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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-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 ZVEKNWDSTLTPFG-PPIVRHMZSA-N. The full InChI is InChI=1S/C50H73N9O17S2/c1-45(2,3)71-40(63)50(15,75-56-36(33-28-77-41(53-33)55-44(66)74-48(10,11)12)38(61)54-37-39(62)59(49(37,13)14)76-78(67,68)69)35-20-18-30-23-29(17-19-34(30)70-35)31-25-57(22-16-21-51-42(64)72-46(4,5)6)58(26-31)27-32(60)24-52-43(65)73-47(7,8)9/h17,19,23,25-26,28,32,35,37,60H,16,18,20-22,24,27H2,1-15H3,(H4-,51,52,53,54,55,61,64,65,66,67,68,69)/b56-36-/t32-,35+,37+,50-/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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-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 1136.31 g/mol, XLogP of 4.76, 19 rotatable bonds, 5 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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-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 138524053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).