[3-[[(2Z)-2-[2-[6-[6-(2-aminoethylamino)-1-(azetidin-3-ylmethyl)pyridin-1-ium-3-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

C42H57N9O12S2 — CID 138527659

About [3-[[(2Z)-2-[2-[6-[6-(2-aminoethylamino)-1-(azetidin-3-ylmethyl)pyridin-1-ium-3-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

[3-[[(2Z)-2-[2-[6-[6-(2-aminoethylamino)-1-(azetidin-3-ylmethyl)pyridin-1-ium-3-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 138527659) has the molecular formula C42H57N9O12S2 and a molecular weight of 944.10 g/mol. Its IUPAC name is [3-[[(2Z)-2-[2-[6-[6-(2-aminoethylamino)-1-(azetidin-3-ylmethyl)pyridin-1-ium-3-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: [3-[[(2Z)-2-[2-[6-[6-(2-aminoethylamino)-1-(azetidin-3-ylmethyl)pyridin-1-ium-3-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: 138527659
• Molecular Formula: C42H57N9O12S2
• Molecular Weight: 944.10 g/mol
• Exact Mass: 943.36
• IUPAC Name: [3-[[(2Z)-2-[2-[6-[6-(2-aminoethylamino)-1-(azetidin-3-ylmethyl)pyridin-1-ium-3-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)Nc1nc(/C(=N/OC(C)(C(=O)OC(C)(C)C)C2CCc3cc(-c4ccc(NCCN)[n+](CC5CNC5)c4)ccc3O2)C(=O)NC2C(=O)N(OS(=O)(=O)[O-])C2(C)C)cs1
• InChI: InChI=1S/C42H57N9O12S2/c1-39(2,3)60-36(54)42(9,30-14-11-26-18-25(10-13-29(26)59-30)27-12-15-31(45-17-16-43)50(22-27)21-24-19-44-20-24)62-49-32(28-23-64-37(46-28)48-38(55)61-40(4,5)6)34(52)47-33-35(53)51(41(33,7)8)63-65(56,57)58/h10,12-13,15,18,22-24,30,33,44H,11,14,16-17,19-21,43H2,1-9H3,(H3,46,47,48,52,55,56,57,58)/b49-32-
• InChIKey: GCDORHMHOYBLPP-KDYJGBRVSA-N
• XLogP: 2.75
• TPSA: 278.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.10
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[(2Z)-2-[2-[6-[6-(2-aminoethylamino)-1-(azetidin-3-ylmethyl)pyridin-1-ium-3-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 [3-[[(2Z)-2-[2-[6-[6-(2-aminoethylamino)-1-(azetidin-3-ylmethyl)pyridin-1-ium-3-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 138527659) is [3-[[(2Z)-2-[2-[6-[6-(2-aminoethylamino)-1-(azetidin-3-ylmethyl)pyridin-1-ium-3-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 [3-[[(2Z)-2-[2-[6-[6-(2-aminoethylamino)-1-(azetidin-3-ylmethyl)pyridin-1-ium-3-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 [3-[[(2Z)-2-[2-[6-[6-(2-aminoethylamino)-1-(azetidin-3-ylmethyl)pyridin-1-ium-3-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)Nc1nc(/C(=N/OC(C)(C(=O)OC(C)(C)C)C2CCc3cc(-c4ccc(NCCN)[n+](CC5CNC5)c4)ccc3O2)C(=O)NC2C(=O)N(OS(=O)(=O)[O-])C2(C)C)cs1.

What is the InChIKey of [3-[[(2Z)-2-[2-[6-[6-(2-aminoethylamino)-1-(azetidin-3-ylmethyl)pyridin-1-ium-3-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 GCDORHMHOYBLPP-KDYJGBRVSA-N. The full InChI is InChI=1S/C42H57N9O12S2/c1-39(2,3)60-36(54)42(9,30-14-11-26-18-25(10-13-29(26)59-30)27-12-15-31(45-17-16-43)50(22-27)21-24-19-44-20-24)62-49-32(28-23-64-37(46-28)48-38(55)61-40(4,5)6)34(52)47-33-35(53)51(41(33,7)8)63-65(56,57)58/h10,12-13,15,18,22-24,30,33,44H,11,14,16-17,19-21,43H2,1-9H3,(H3,46,47,48,52,55,56,57,58)/b49-32-.

What are the key properties of [3-[[(2Z)-2-[2-[6-[6-(2-aminoethylamino)-1-(azetidin-3-ylmethyl)pyridin-1-ium-3-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?

[3-[[(2Z)-2-[2-[6-[6-(2-aminoethylamino)-1-(azetidin-3-ylmethyl)pyridin-1-ium-3-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 944.10 g/mol, XLogP of 2.75, 16 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2Z)-2-[2-[6-[6-(2-aminoethylamino)-1-(azetidin-3-ylmethyl)pyridin-1-ium-3-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 138527659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).