(4-methoxyphenyl)methyl (6S,7R)-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-7-[[(2Z)-2-(cyclopropylmethoxyimino)-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

C37H47N8O9S2+ — CID 88514602

About (4-methoxyphenyl)methyl (6S,7R)-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-7-[[(2Z)-2-(cyclopropylmethoxyimino)-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 (6S,7R)-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-7-[[(2Z)-2-(cyclopropylmethoxyimino)-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 88514602) has the molecular formula C37H47N8O9S2+ and a molecular weight of 811.96 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6S,7R)-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-7-[[(2Z)-2-(cyclopropylmethoxyimino)-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 (6S,7R)-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-7-[[(2Z)-2-(cyclopropylmethoxyimino)-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: 88514602
• Molecular Formula: C37H47N8O9S2+
• Molecular Weight: 811.96 g/mol
• Exact Mass: 811.29
• IUPAC Name: (4-methoxyphenyl)methyl (6S,7R)-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-7-[[(2Z)-2-(cyclopropylmethoxyimino)-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+]34CCC(C(N)=O)(CC3)CC4)CS[C@H]3[C@H](NC(=O)/C(=N\OCC4CC4)c4nsc(NC(=O)OC(C)(C)C)n4)C(=O)N23)cc1
• InChI: InChI=1S/C37H46N8O9S2/c1-36(2,3)54-35(50)41-34-40-28(43-56-34)25(42-53-19-22-5-6-22)29(46)39-26-30(47)44-27(32(48)52-18-21-7-9-24(51-4)10-8-21)23(20-55-31(26)44)17-45-14-11-37(12-15-45,13-16-45)33(38)49/h7-10,22,26,31H,5-6,11-20H2,1-4H3,(H3-,38,39,40,41,43,46,49,50)/p+1/b42-25-/t26-,31+,37?,45?/m1/s1
• InChIKey: YERJAPYJXMBROX-CBZQDFJZSA-O
• XLogP: 2.91
• TPSA: 213.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.96
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6S,7R)-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-7-[[(2Z)-2-(cyclopropylmethoxyimino)-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 (6S,7R)-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-7-[[(2Z)-2-(cyclopropylmethoxyimino)-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 88514602) is (4-methoxyphenyl)methyl (6S,7R)-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-7-[[(2Z)-2-(cyclopropylmethoxyimino)-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 (6S,7R)-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-7-[[(2Z)-2-(cyclopropylmethoxyimino)-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 (6S,7R)-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-7-[[(2Z)-2-(cyclopropylmethoxyimino)-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+]34CCC(C(N)=O)(CC3)CC4)CS[C@H]3[C@H](NC(=O)/C(=N\OCC4CC4)c4nsc(NC(=O)OC(C)(C)C)n4)C(=O)N23)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl (6S,7R)-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-7-[[(2Z)-2-(cyclopropylmethoxyimino)-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 YERJAPYJXMBROX-CBZQDFJZSA-O. The full InChI is InChI=1S/C37H46N8O9S2/c1-36(2,3)54-35(50)41-34-40-28(43-56-34)25(42-53-19-22-5-6-22)29(46)39-26-30(47)44-27(32(48)52-18-21-7-9-24(51-4)10-8-21)23(20-55-31(26)44)17-45-14-11-37(12-15-45,13-16-45)33(38)49/h7-10,22,26,31H,5-6,11-20H2,1-4H3,(H3-,38,39,40,41,43,46,49,50)/p+1/b42-25-/t26-,31+,37?,45?/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6S,7R)-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-7-[[(2Z)-2-(cyclopropylmethoxyimino)-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 (6S,7R)-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-7-[[(2Z)-2-(cyclopropylmethoxyimino)-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 811.96 g/mol, XLogP of 2.91, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6S,7R)-3-[(4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-7-[[(2Z)-2-(cyclopropylmethoxyimino)-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 88514602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).