(4R)-3-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxylic acid

C41H42Cl2FN4O8S+ — CID 90188309

About (4R)-3-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxylic acid

(4R)-3-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 90188309) has the molecular formula C41H42Cl2FN4O8S+ and a molecular weight of 840.78 g/mol. Its IUPAC name is (4R)-3-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

• Compound Name: (4R)-3-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxylic acid
• PubChem CID: 90188309
• Molecular Formula: C41H42Cl2FN4O8S+
• Molecular Weight: 840.78 g/mol
• Exact Mass: 839.21
• IUPAC Name: (4R)-3-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxylic acid
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[n+](O)cc2Cl)C2SC[C@@H](C(=O)O)N2C(=O)c2cccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)c2)cc1OC
• InChI: InChI=1S/C41H41Cl2FN4O8S/c1-54-35-11-10-26(17-36(35)55-2)28(18-29-30(42)20-46(53)21-31(29)43)39-48(34(23-57-39)40(50)51)38(49)27-7-5-6-24(16-27)19-47(33-9-4-3-8-32(33)44)41(52)56-37-22-45-14-12-25(37)13-15-45/h3-11,16-17,20-21,25,28,34,37,39H,12-15,18-19,22-23H2,1-2H3,(H-,50,51,53)/p+1/t28-,34-,37-,39?/m0/s1
• InChIKey: FLMLWGCSZWLBJF-XDFZKDMFSA-O
• XLogP: 6.91
• TPSA: 132.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.78
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxylic acid?

The IUPAC name of (4R)-3-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxylic acid (CID 90188309) is (4R)-3-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxylic acid.

What is the SMILES notation for (4R)-3-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxylic acid?

The canonical SMILES for (4R)-3-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxylic acid is COc1ccc([C@H](Cc2c(Cl)c[n+](O)cc2Cl)C2SC[C@@H](C(=O)O)N2C(=O)c2cccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)c2)cc1OC.

What is the InChIKey of (4R)-3-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxylic acid?

The InChIKey is FLMLWGCSZWLBJF-XDFZKDMFSA-O. The full InChI is InChI=1S/C41H41Cl2FN4O8S/c1-54-35-11-10-26(17-36(35)55-2)28(18-29-30(42)20-46(53)21-31(29)43)39-48(34(23-57-39)40(50)51)38(49)27-7-5-6-24(16-27)19-47(33-9-4-3-8-32(33)44)41(52)56-37-22-45-14-12-25(37)13-15-45/h3-11,16-17,20-21,25,28,34,37,39H,12-15,18-19,22-23H2,1-2H3,(H-,50,51,53)/p+1/t28-,34-,37-,39?/m0/s1.

What are the key properties of (4R)-3-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxylic acid?

(4R)-3-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 840.78 g/mol, XLogP of 6.91, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]benzoyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 90188309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).