(4-methoxyphenyl)methyl (4S,6R,7R)-3-[[4-[[[6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carbonyl]amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-7-[[2-[2-methyl-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]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C74H93N8O17S2Si+ — CID 123647903

About (4-methoxyphenyl)methyl (4S,6R,7R)-3-[[4-[[[6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carbonyl]amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-7-[[2-[2-methyl-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]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (4S,6R,7R)-3-[[4-[[[6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carbonyl]amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-7-[[2-[2-methyl-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]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 123647903) has the molecular formula C74H93N8O17S2Si+ and a molecular weight of 1458.82 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (4S,6R,7R)-3-[[4-[[[6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carbonyl]amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-7-[[2-[2-methyl-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]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (4S,6R,7R)-3-[[4-[[[6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carbonyl]amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-7-[[2-[2-methyl-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]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 123647903
• Molecular Formula: C74H93N8O17S2Si+
• Molecular Weight: 1458.82 g/mol
• Exact Mass: 1457.59
• IUPAC Name: (4-methoxyphenyl)methyl (4S,6R,7R)-3-[[4-[[[6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carbonyl]amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-7-[[2-[2-methyl-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]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(C[N+]34CCC(CNC(=O)c5cn(COCC[Si](C)(C)C)c6cc(OCc7ccc(OC)cc7)c(OCc7ccc(OC)cc7)cc6c5=O)(CC3)C4)[C@H](C)S[C@@H]3[C@H](NC(=O)C(=NOC(C)(C)C(=O)OC(C)(C)C)c4csc(NC(=O)OC(C)(C)C)n4)C(=O)N23)cc1
• InChI: InChI=1S/C74H92N8O17S2Si/c1-45-54(61(67(87)96-40-48-20-26-51(92-12)27-21-48)81-65(86)60(66(81)101-45)77-64(85)59(79-99-73(8,9)68(88)97-71(2,3)4)55-41-100-69(76-55)78-70(89)98-72(5,6)7)37-82-30-28-74(43-82,29-31-82)42-75-63(84)53-36-80(44-93-32-33-102(13,14)15)56-35-58(95-39-47-18-24-50(91-11)25-19-47)57(34-52(56)62(53)83)94-38-46-16-22-49(90-10)23-17-46/h16-27,34-36,41,45,60,66H,28-33,37-40,42-44H2,1-15H3,(H2-,75,76,77,78,84,85,89)/p+1/t45-,60+,66+,74?,82?/m0/s1
• InChIKey: DHVOMULHACTDKW-CBIPHKPXSA-O
• XLogP: 10.97
• TPSA: 281.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 29
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1458.82
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (4S,6R,7R)-3-[[4-[[[6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carbonyl]amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-7-[[2-[2-methyl-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]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (4S,6R,7R)-3-[[4-[[[6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carbonyl]amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-7-[[2-[2-methyl-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]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 123647903) is (4-methoxyphenyl)methyl (4S,6R,7R)-3-[[4-[[[6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carbonyl]amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-7-[[2-[2-methyl-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]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (4S,6R,7R)-3-[[4-[[[6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carbonyl]amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-7-[[2-[2-methyl-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]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (4S,6R,7R)-3-[[4-[[[6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carbonyl]amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-7-[[2-[2-methyl-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]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(C[N+]34CCC(CNC(=O)c5cn(COCC[Si](C)(C)C)c6cc(OCc7ccc(OC)cc7)c(OCc7ccc(OC)cc7)cc6c5=O)(CC3)C4)[C@H](C)S[C@@H]3[C@H](NC(=O)C(=NOC(C)(C)C(=O)OC(C)(C)C)c4csc(NC(=O)OC(C)(C)C)n4)C(=O)N23)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl (4S,6R,7R)-3-[[4-[[[6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carbonyl]amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-7-[[2-[2-methyl-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]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is DHVOMULHACTDKW-CBIPHKPXSA-O. The full InChI is InChI=1S/C74H92N8O17S2Si/c1-45-54(61(67(87)96-40-48-20-26-51(92-12)27-21-48)81-65(86)60(66(81)101-45)77-64(85)59(79-99-73(8,9)68(88)97-71(2,3)4)55-41-100-69(76-55)78-70(89)98-72(5,6)7)37-82-30-28-74(43-82,29-31-82)42-75-63(84)53-36-80(44-93-32-33-102(13,14)15)56-35-58(95-39-47-18-24-50(91-11)25-19-47)57(34-52(56)62(53)83)94-38-46-16-22-49(90-10)23-17-46/h16-27,34-36,41,45,60,66H,28-33,37-40,42-44H2,1-15H3,(H2-,75,76,77,78,84,85,89)/p+1/t45-,60+,66+,74?,82?/m0/s1.

What are the key properties of (4-methoxyphenyl)methyl (4S,6R,7R)-3-[[4-[[[6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carbonyl]amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-7-[[2-[2-methyl-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]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (4S,6R,7R)-3-[[4-[[[6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carbonyl]amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-7-[[2-[2-methyl-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]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1458.82 g/mol, XLogP of 10.97, 29 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (4S,6R,7R)-3-[[4-[[[6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carbonyl]amino]methyl]-1-azoniabicyclo[2.2.1]heptan-1-yl]methyl]-4-methyl-7-[[2-[2-methyl-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]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 123647903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).