5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl]furan-2-carboxylic acid

C43H41Cl2F2N3O9 — CID 118114266

About 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl]furan-2-carboxylic acid

5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl]furan-2-carboxylic acid (PubChem CID 118114266) has the molecular formula C43H41Cl2F2N3O9 and a molecular weight of 852.71 g/mol. Its IUPAC name is 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl]furan-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl]furan-2-carboxylic acid
• PubChem CID: 118114266
• Molecular Formula: C43H41Cl2F2N3O9
• Molecular Weight: 852.71 g/mol
• Exact Mass: 851.22
• IUPAC Name: 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl]furan-2-carboxylic acid
• SMILES: CCOc1cc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2cc(COc3cccc([C@@H](NC(=O)O[C@H]4CN5CCC4CC5)c4ccccc4)c3)oc2C(=O)O)ccc1OC(F)F
• InChI: InChI=1S/C43H41Cl2F2N3O9/c1-2-55-37-18-27(11-12-36(37)58-42(46)47)31(20-33-34(44)21-50(54)22-35(33)45)32-19-30(57-40(32)41(51)52)24-56-29-10-6-9-28(17-29)39(26-7-4-3-5-8-26)48-43(53)59-38-23-49-15-13-25(38)14-16-49/h3-12,17-19,21-22,25,31,38-39,42H,2,13-16,20,23-24H2,1H3,(H,48,53)(H,51,52)/t31-,38-,39-/m0/s1
• InChIKey: LMULCPZIAJJYTM-FPERTPSYSA-N
• XLogP: 8.78
• TPSA: 146.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.71
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl]furan-2-carboxylic acid?

The IUPAC name of 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl]furan-2-carboxylic acid (CID 118114266) is 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl]furan-2-carboxylic acid.

What is the SMILES notation for 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl]furan-2-carboxylic acid?

The canonical SMILES for 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl]furan-2-carboxylic acid is CCOc1cc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2cc(COc3cccc([C@@H](NC(=O)O[C@H]4CN5CCC4CC5)c4ccccc4)c3)oc2C(=O)O)ccc1OC(F)F.

What is the InChIKey of 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl]furan-2-carboxylic acid?

The InChIKey is LMULCPZIAJJYTM-FPERTPSYSA-N. The full InChI is InChI=1S/C43H41Cl2F2N3O9/c1-2-55-37-18-27(11-12-36(37)58-42(46)47)31(20-33-34(44)21-50(54)22-35(33)45)32-19-30(57-40(32)41(51)52)24-56-29-10-6-9-28(17-29)39(26-7-4-3-5-8-26)48-43(53)59-38-23-49-15-13-25(38)14-16-49/h3-12,17-19,21-22,25,31,38-39,42H,2,13-16,20,23-24H2,1H3,(H,48,53)(H,51,52)/t31-,38-,39-/m0/s1.

What are the key properties of 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl]furan-2-carboxylic acid?

5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl]furan-2-carboxylic acid has a molecular weight of 852.71 g/mol, XLogP of 8.78, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-3-[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 118114266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).