[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-[3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate hydroxide

C43H46Cl2F2N4O9S2 — CID 158878967

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-[3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate hydroxide

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-[3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate hydroxide (PubChem CID 158878967) has the molecular formula C43H46Cl2F2N4O9S2 and a molecular weight of 935.90 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-[3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate hydroxide.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-[3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate hydroxide
• PubChem CID: 158878967
• Molecular Formula: C43H46Cl2F2N4O9S2
• Molecular Weight: 935.90 g/mol
• Exact Mass: 934.21
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-[3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate hydroxide
• SMILES: O=C(O[C@H]1CN2CCC1CC2)C(Nc1cccc(S(=O)(=O)N2CCS[C@H]2C(=O)O[C@@H](Cc2c(Cl)c[nH+]cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1)c1ccccc1.[OH-]
• InChI: InChI=1S/C43H44Cl2F2N4O8S2.H2O/c44-33-22-48-23-34(45)32(33)21-36(29-11-12-35(59-43(46)47)37(19-29)56-25-26-9-10-26)57-42(53)40-51(17-18-60-40)61(54,55)31-8-4-7-30(20-31)49-39(28-5-2-1-3-6-28)41(52)58-38-24-50-15-13-27(38)14-16-50;/h1-8,11-12,19-20,22-23,26-27,36,38-40,43,49H,9-10,13-18,21,24-25H2;1H2/t36-,38-,39?,40-;/m0./s1
• InChIKey: AOOYGXCPDDDGTO-WPPFTQDJSA-N
• XLogP: 7.40
• TPSA: 167.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.90
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-[3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate hydroxide?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-[3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate hydroxide (CID 158878967) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-[3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate hydroxide.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-[3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate hydroxide?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-[3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate hydroxide is O=C(O[C@H]1CN2CCC1CC2)C(Nc1cccc(S(=O)(=O)N2CCS[C@H]2C(=O)O[C@@H](Cc2c(Cl)c[nH+]cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1)c1ccccc1.[OH-].

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-[3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate hydroxide?

The InChIKey is AOOYGXCPDDDGTO-WPPFTQDJSA-N. The full InChI is InChI=1S/C43H44Cl2F2N4O8S2.H2O/c44-33-22-48-23-34(45)32(33)21-36(29-11-12-35(59-43(46)47)37(19-29)56-25-26-9-10-26)57-42(53)40-51(17-18-60-40)61(54,55)31-8-4-7-30(20-31)49-39(28-5-2-1-3-6-28)41(52)58-38-24-50-15-13-27(38)14-16-50;/h1-8,11-12,19-20,22-23,26-27,36,38-40,43,49H,9-10,13-18,21,24-25H2;1H2/t36-,38-,39?,40-;/m0./s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-[3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate hydroxide?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-[3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate hydroxide has a molecular weight of 935.90 g/mol, XLogP of 7.40, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-3-[3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate hydroxide is sourced from PubChem (CID 158878967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).