(4-methoxyphenyl)methyl 3-[[1-[4-[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-3-oxobutyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3E)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C61H71N4O13S2+ — CID 123326148

About (4-methoxyphenyl)methyl 3-[[1-[4-[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-3-oxobutyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3E)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl 3-[[1-[4-[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-3-oxobutyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3E)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 123326148) has the molecular formula C61H71N4O13S2+ and a molecular weight of 1132.39 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 3-[[1-[4-[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-3-oxobutyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3E)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl 3-[[1-[4-[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-3-oxobutyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3E)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 123326148
• Molecular Formula: C61H71N4O13S2+
• Molecular Weight: 1132.39 g/mol
• Exact Mass: 1131.45
• IUPAC Name: (4-methoxyphenyl)methyl 3-[[1-[4-[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-3-oxobutyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3E)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(C[N+]3(CCC(=O)Cc4ccc(OCc5ccc(OC)cc5)c(OCc5ccc(OC)cc5)c4)CCCC3)CSC3C(CC(=O)/C(=N/OC(C)(C)C(=O)OC(C)(C)C)c4csc(C)n4)C(=O)N23)cc1
• InChI: InChI=1S/C61H71N4O13S2/c1-39-62-50(38-79-39)54(63-78-61(5,6)59(70)77-60(2,3)4)51(67)32-49-56(68)64-55(58(69)76-36-42-16-23-48(73-9)24-17-42)44(37-80-57(49)64)33-65(27-10-11-28-65)29-26-45(66)30-43-18-25-52(74-34-40-12-19-46(71-7)20-13-40)53(31-43)75-35-41-14-21-47(72-8)22-15-41/h12-25,31,38,49,57H,10-11,26-30,32-37H2,1-9H3/q+1/b63-54+
• InChIKey: AOMKLXUAMYJHFU-VGKWODFNSA-N
• XLogP: 9.78
• TPSA: 187.68 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.39
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 3-[[1-[4-[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-3-oxobutyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3E)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl 3-[[1-[4-[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-3-oxobutyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3E)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 123326148) is (4-methoxyphenyl)methyl 3-[[1-[4-[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-3-oxobutyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3E)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl 3-[[1-[4-[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-3-oxobutyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3E)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl 3-[[1-[4-[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-3-oxobutyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3E)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(C[N+]3(CCC(=O)Cc4ccc(OCc5ccc(OC)cc5)c(OCc5ccc(OC)cc5)c4)CCCC3)CSC3C(CC(=O)/C(=N/OC(C)(C)C(=O)OC(C)(C)C)c4csc(C)n4)C(=O)N23)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl 3-[[1-[4-[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-3-oxobutyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3E)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is AOMKLXUAMYJHFU-VGKWODFNSA-N. The full InChI is InChI=1S/C61H71N4O13S2/c1-39-62-50(38-79-39)54(63-78-61(5,6)59(70)77-60(2,3)4)51(67)32-49-56(68)64-55(58(69)76-36-42-16-23-48(73-9)24-17-42)44(37-80-57(49)64)33-65(27-10-11-28-65)29-26-45(66)30-43-18-25-52(74-34-40-12-19-46(71-7)20-13-40)53(31-43)75-35-41-14-21-47(72-8)22-15-41/h12-25,31,38,49,57H,10-11,26-30,32-37H2,1-9H3/q+1/b63-54+.

What are the key properties of (4-methoxyphenyl)methyl 3-[[1-[4-[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-3-oxobutyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3E)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl 3-[[1-[4-[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-3-oxobutyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3E)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1132.39 g/mol, XLogP of 9.78, 26 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl 3-[[1-[4-[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-3-oxobutyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3E)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 123326148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).