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

C50H50Cl2F2N4O10S — CID 118114131

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

1-[4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonyl-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]azetidine-3-carboxylic acid (PubChem CID 118114131) has the molecular formula C50H50Cl2F2N4O10S and a molecular weight of 1007.94 g/mol. Its IUPAC name is 1-[4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonyl-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonyl-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]azetidine-3-carboxylic acid
• PubChem CID: 118114131
• Molecular Formula: C50H50Cl2F2N4O10S
• Molecular Weight: 1007.94 g/mol
• Exact Mass: 1006.26
• IUPAC Name: 1-[4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonyl-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]azetidine-3-carboxylic acid
• SMILES: O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(S(=O)(=O)N3CC(C(=O)O)C3[C@@H](Cc3c(Cl)c[n+]([O-])cc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)cc2)c1)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C50H50Cl2F2N4O10S/c51-41-25-57(62)26-42(52)39(41)23-38(34-13-16-43(67-49(53)54)44(22-34)66-29-30-9-10-30)47-40(48(59)60)24-58(47)69(63,64)37-14-11-31(12-15-37)28-65-36-8-4-7-35(21-36)46(33-5-2-1-3-6-33)55-50(61)68-45-27-56-19-17-32(45)18-20-56/h1-8,11-16,21-22,25-26,30,32,38,40,45-47,49H,9-10,17-20,23-24,27-29H2,(H,55,61)(H,59,60)/t38-,40?,45-,46-,47?/m0/s1
• InChIKey: RORZDVOIHYEBHU-LHLRLMLJSA-N
• XLogP: 8.61
• TPSA: 170.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.94
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 1-[4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonyl-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]azetidine-3-carboxylic acid (CID 118114131) is 1-[4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonyl-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]azetidine-3-carboxylic acid.

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

The canonical SMILES for 1-[4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonyl-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]azetidine-3-carboxylic acid is O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(S(=O)(=O)N3CC(C(=O)O)C3[C@@H](Cc3c(Cl)c[n+]([O-])cc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)cc2)c1)O[C@H]1CN2CCC1CC2.

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

The InChIKey is RORZDVOIHYEBHU-LHLRLMLJSA-N. The full InChI is InChI=1S/C50H50Cl2F2N4O10S/c51-41-25-57(62)26-42(52)39(41)23-38(34-13-16-43(67-49(53)54)44(22-34)66-29-30-9-10-30)47-40(48(59)60)24-58(47)69(63,64)37-14-11-31(12-15-37)28-65-36-8-4-7-35(21-36)46(33-5-2-1-3-6-33)55-50(61)68-45-27-56-19-17-32(45)18-20-56/h1-8,11-16,21-22,25-26,30,32,38,40,45-47,49H,9-10,17-20,23-24,27-29H2,(H,55,61)(H,59,60)/t38-,40?,45-,46-,47?/m0/s1.

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

1-[4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonyl-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]azetidine-3-carboxylic acid has a molecular weight of 1007.94 g/mol, XLogP of 8.61, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonyl-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118114131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).