[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-[3-[[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate

C51H50Cl2F2N4O9S — CID 118558499

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-[3-[[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-[3-[[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate (PubChem CID 118558499) has the molecular formula C51H50Cl2F2N4O9S and a molecular weight of 1003.95 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-[3-[[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-[3-[[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate
• PubChem CID: 118558499
• Molecular Formula: C51H50Cl2F2N4O9S
• Molecular Weight: 1003.95 g/mol
• Exact Mass: 1002.26
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-[3-[[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate
• SMILES: O=C(O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)[C@@H]1SCCN1C(=O)c1cccc(COc2cccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)c1
• InChI: InChI=1S/C51H50Cl2F2N4O9S/c52-41-27-57(63)28-42(53)40(41)25-44(36-14-15-43(67-50(54)55)45(24-36)65-30-32-12-13-32)66-49(61)48-58(20-21-69-48)47(60)37-8-4-7-34(22-37)31-64-39-11-5-6-33(23-39)26-59(38-9-2-1-3-10-38)51(62)68-46-29-56-18-16-35(46)17-19-56/h1-11,14-15,22-24,27-28,32,35,44,46,48,50H,12-13,16-21,25-26,29-31H2/t44-,46-,48-/m0/s1
• InChIKey: KUQCEFIEZUQERW-OKZQDWAXSA-N
• XLogP: 9.88
• TPSA: 134.02 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.95
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-[3-[[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-[3-[[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate (CID 118558499) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-[3-[[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-[3-[[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-[3-[[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate is O=C(O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)[C@@H]1SCCN1C(=O)c1cccc(COc2cccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)c1.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-[3-[[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate?

The InChIKey is KUQCEFIEZUQERW-OKZQDWAXSA-N. The full InChI is InChI=1S/C51H50Cl2F2N4O9S/c52-41-27-57(63)28-42(53)40(41)25-44(36-14-15-43(67-50(54)55)45(24-36)65-30-32-12-13-32)66-49(61)48-58(20-21-69-48)47(60)37-8-4-7-34(22-37)31-64-39-11-5-6-33(23-39)26-59(38-9-2-1-3-10-38)51(62)68-46-29-56-18-16-35(46)17-19-56/h1-11,14-15,22-24,27-28,32,35,44,46,48,50H,12-13,16-21,25-26,29-31H2/t44-,46-,48-/m0/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-[3-[[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-[3-[[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate has a molecular weight of 1003.95 g/mol, XLogP of 9.88, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (2S)-3-[3-[[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoyl]-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 118558499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).