(4-methoxyphenyl)methyl 3-[[2-(dimethylaminomethylideneamino)-3-[(4-methoxyphenyl)methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]pyridin-1-ium-1-yl]methyl]-7-[[(2E)-2-(fluoromethoxyimino)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C51H65FN11O11S2+ — CID 59038983

About (4-methoxyphenyl)methyl 3-[[2-(dimethylaminomethylideneamino)-3-[(4-methoxyphenyl)methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]pyridin-1-ium-1-yl]methyl]-7-[[(2E)-2-(fluoromethoxyimino)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl 3-[[2-(dimethylaminomethylideneamino)-3-[(4-methoxyphenyl)methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]pyridin-1-ium-1-yl]methyl]-7-[[(2E)-2-(fluoromethoxyimino)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 59038983) has the molecular formula C51H65FN11O11S2+ and a molecular weight of 1091.28 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 3-[[2-(dimethylaminomethylideneamino)-3-[(4-methoxyphenyl)methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]pyridin-1-ium-1-yl]methyl]-7-[[(2E)-2-(fluoromethoxyimino)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl 3-[[2-(dimethylaminomethylideneamino)-3-[(4-methoxyphenyl)methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]pyridin-1-ium-1-yl]methyl]-7-[[(2E)-2-(fluoromethoxyimino)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 59038983
• Molecular Formula: C51H65FN11O11S2+
• Molecular Weight: 1091.28 g/mol
• Exact Mass: 1090.43
• IUPAC Name: (4-methoxyphenyl)methyl 3-[[2-(dimethylaminomethylideneamino)-3-[(4-methoxyphenyl)methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]pyridin-1-ium-1-yl]methyl]-7-[[(2E)-2-(fluoromethoxyimino)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(C[n+]3cccc(N(CCCN(C)C(=O)OC(C)(C)C)Cc4ccc(OC)cc4)c3N=CN(C)C)CSC3C(NC(=O)/C(=N/OCF)c4nsc(NC(=O)OC(C)(C)C)n4)C(=O)N23)cc1
• InChI: InChI=1S/C51H64FN11O11S2/c1-50(2,3)73-48(67)56-47-55-41(58-76-47)38(57-72-30-52)43(64)54-39-44(65)63-40(46(66)71-28-33-17-21-36(70-11)22-18-33)34(29-75-45(39)63)27-62-24-12-14-37(42(62)53-31-59(7)8)61(26-32-15-19-35(69-10)20-16-32)25-13-23-60(9)49(68)74-51(4,5)6/h12,14-22,24,31,39,45H,13,23,25-30H2,1-11H3,(H-,54,55,56,58,64,67)/p+1/b57-38+
• InChIKey: HOUUBQFMORDENP-BGGFAOLRSA-O
• XLogP: 6.42
• TPSA: 232.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.28
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 (4-methoxyphenyl)methyl 3-[[2-(dimethylaminomethylideneamino)-3-[(4-methoxyphenyl)methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]pyridin-1-ium-1-yl]methyl]-7-[[(2E)-2-(fluoromethoxyimino)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl 3-[[2-(dimethylaminomethylideneamino)-3-[(4-methoxyphenyl)methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]pyridin-1-ium-1-yl]methyl]-7-[[(2E)-2-(fluoromethoxyimino)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 59038983) is (4-methoxyphenyl)methyl 3-[[2-(dimethylaminomethylideneamino)-3-[(4-methoxyphenyl)methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]pyridin-1-ium-1-yl]methyl]-7-[[(2E)-2-(fluoromethoxyimino)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl 3-[[2-(dimethylaminomethylideneamino)-3-[(4-methoxyphenyl)methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]pyridin-1-ium-1-yl]methyl]-7-[[(2E)-2-(fluoromethoxyimino)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl 3-[[2-(dimethylaminomethylideneamino)-3-[(4-methoxyphenyl)methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]pyridin-1-ium-1-yl]methyl]-7-[[(2E)-2-(fluoromethoxyimino)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(C[n+]3cccc(N(CCCN(C)C(=O)OC(C)(C)C)Cc4ccc(OC)cc4)c3N=CN(C)C)CSC3C(NC(=O)/C(=N/OCF)c4nsc(NC(=O)OC(C)(C)C)n4)C(=O)N23)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl 3-[[2-(dimethylaminomethylideneamino)-3-[(4-methoxyphenyl)methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]pyridin-1-ium-1-yl]methyl]-7-[[(2E)-2-(fluoromethoxyimino)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is HOUUBQFMORDENP-BGGFAOLRSA-O. The full InChI is InChI=1S/C51H64FN11O11S2/c1-50(2,3)73-48(67)56-47-55-41(58-76-47)38(57-72-30-52)43(64)54-39-44(65)63-40(46(66)71-28-33-17-21-36(70-11)22-18-33)34(29-75-45(39)63)27-62-24-12-14-37(42(62)53-31-59(7)8)61(26-32-15-19-35(69-10)20-16-32)25-13-23-60(9)49(68)74-51(4,5)6/h12,14-22,24,31,39,45H,13,23,25-30H2,1-11H3,(H-,54,55,56,58,64,67)/p+1/b57-38+.

What are the key properties of (4-methoxyphenyl)methyl 3-[[2-(dimethylaminomethylideneamino)-3-[(4-methoxyphenyl)methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]pyridin-1-ium-1-yl]methyl]-7-[[(2E)-2-(fluoromethoxyimino)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl 3-[[2-(dimethylaminomethylideneamino)-3-[(4-methoxyphenyl)methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]pyridin-1-ium-1-yl]methyl]-7-[[(2E)-2-(fluoromethoxyimino)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1091.28 g/mol, XLogP of 6.42, 22 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl 3-[[2-(dimethylaminomethylideneamino)-3-[(4-methoxyphenyl)methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]amino]pyridin-1-ium-1-yl]methyl]-7-[[(2E)-2-(fluoromethoxyimino)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 59038983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).