[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-2-phenylacetate;3-[[(2S)-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]carbonyl-1,3-thiazolidin-3-yl]sulfonyl]benzoic acid;[(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]carbamoyl]phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate;sulfane;dihydroxide

C88H102Cl4F4N8O21S8 — CID 161350325

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-2-phenylacetate;3-[[(2S)-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]carbonyl-1,3-thiazolidin-3-yl]sulfonyl]benzoic acid;[(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]carbamoyl]phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate;sulfane;dihydroxide

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-2-phenylacetate;3-[[(2S)-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]carbonyl-1,3-thiazolidin-3-yl]sulfonyl]benzoic acid;[(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]carbamoyl]phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate;sulfane;dihydroxide (PubChem CID 161350325) has the molecular formula C88H102Cl4F4N8O21S8 and a molecular weight of 2082.16 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-2-phenylacetate;3-[[(2S)-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]carbonyl-1,3-thiazolidin-3-yl]sulfonyl]benzoic acid;[(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]carbamoyl]phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate;sulfane;dihydroxide.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-2-phenylacetate;3-[[(2S)-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]carbonyl-1,3-thiazolidin-3-yl]sulfonyl]benzoic acid;[(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]carbamoyl]phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate;sulfane;dihydroxide
• PubChem CID: 161350325
• Molecular Formula: C88H102Cl4F4N8O21S8
• Molecular Weight: 2082.16 g/mol
• Exact Mass: 2078.36
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-2-phenylacetate;3-[[(2S)-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]carbonyl-1,3-thiazolidin-3-yl]sulfonyl]benzoic acid;[(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]carbamoyl]phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate;sulfane;dihydroxide
• SMILES: N[C@H](C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1.O=C(NC(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1)c1cccc(S(=O)(=O)N2CCS[C@H]2C(=O)O[C@@H](Cc2c(Cl)c[nH+]cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1.O=C(O)c1cccc(S(=O)(=O)N2CCS[C@H]2C(=O)O[C@@H](Cc2c(Cl)c[nH+]cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1.S.S.S.S.[OH-].[OH-]
• InChI: InChI=1S/C44H44Cl2F2N4O9S2.C29H26Cl2F2N2O8S2.C15H20N2O2.2H2O.4H2S/c45-33-22-49-23-34(46)32(33)21-36(29-11-12-35(61-44(47)48)37(20-29)58-25-26-9-10-26)59-43(55)41-52(17-18-62-41)63(56,57)31-8-4-7-30(19-31)40(53)50-39(28-5-2-1-3-6-28)42(54)60-38-24-51-15-13-27(38)14-16-51;30-21-13-34-14-22(31)20(21)12-24(17-6-7-23(43-29(32)33)25(11-17)41-15-16-4-5-16)42-28(38)26-35(8-9-44-26)45(39,40)19-3-1-2-18(10-19)27(36)37;16-14(12-4-2-1-3-5-12)15(18)19-13-10-17-8-6-11(13)7-9-17;;;;;;/h1-8,11-12,19-20,22-23,26-27,36,38-39,41,44H,9-10,13-18,21,24-25H2,(H,50,53);1-3,6-7,10-11,13-14,16,24,26,29H,4-5,8-9,12,15H2,(H,36,37);1-5,11,13-14H,6-10,16H2;6*1H2/t36-,38-,39?,41-;24-,26-;13-,14-;;;;;;/m000....../s1
• InChIKey: HDYAJCOLLUFCNJ-JWQPDTNHSA-N
• XLogP: 13.81
• TPSA: 404.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 33
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2082.16
LogP ≤ 5	13.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-2-phenylacetate;3-[[(2S)-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]carbonyl-1,3-thiazolidin-3-yl]sulfonyl]benzoic acid;[(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]carbamoyl]phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate;sulfane;dihydroxide?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-2-phenylacetate;3-[[(2S)-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]carbonyl-1,3-thiazolidin-3-yl]sulfonyl]benzoic acid;[(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]carbamoyl]phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate;sulfane;dihydroxide (CID 161350325) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-2-phenylacetate;3-[[(2S)-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]carbonyl-1,3-thiazolidin-3-yl]sulfonyl]benzoic acid;[(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]carbamoyl]phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate;sulfane;dihydroxide.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-2-phenylacetate;3-[[(2S)-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]carbonyl-1,3-thiazolidin-3-yl]sulfonyl]benzoic acid;[(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]carbamoyl]phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate;sulfane;dihydroxide?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-2-phenylacetate;3-[[(2S)-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]carbonyl-1,3-thiazolidin-3-yl]sulfonyl]benzoic acid;[(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]carbamoyl]phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate;sulfane;dihydroxide is N[C@H](C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1.O=C(NC(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1)c1cccc(S(=O)(=O)N2CCS[C@H]2C(=O)O[C@@H](Cc2c(Cl)c[nH+]cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1.O=C(O)c1cccc(S(=O)(=O)N2CCS[C@H]2C(=O)O[C@@H](Cc2c(Cl)c[nH+]cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1.S.S.S.S.[OH-].[OH-].

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-2-phenylacetate;3-[[(2S)-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]carbonyl-1,3-thiazolidin-3-yl]sulfonyl]benzoic acid;[(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]carbamoyl]phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate;sulfane;dihydroxide?

The InChIKey is HDYAJCOLLUFCNJ-JWQPDTNHSA-N. The full InChI is InChI=1S/C44H44Cl2F2N4O9S2.C29H26Cl2F2N2O8S2.C15H20N2O2.2H2O.4H2S/c45-33-22-49-23-34(46)32(33)21-36(29-11-12-35(61-44(47)48)37(20-29)58-25-26-9-10-26)59-43(55)41-52(17-18-62-41)63(56,57)31-8-4-7-30(19-31)40(53)50-39(28-5-2-1-3-6-28)42(54)60-38-24-51-15-13-27(38)14-16-51;30-21-13-34-14-22(31)20(21)12-24(17-6-7-23(43-29(32)33)25(11-17)41-15-16-4-5-16)42-28(38)26-35(8-9-44-26)45(39,40)19-3-1-2-18(10-19)27(36)37;16-14(12-4-2-1-3-5-12)15(18)19-13-10-17-8-6-11(13)7-9-17;;;;;;/h1-8,11-12,19-20,22-23,26-27,36,38-39,41,44H,9-10,13-18,21,24-25H2,(H,50,53);1-3,6-7,10-11,13-14,16,24,26,29H,4-5,8-9,12,15H2,(H,36,37);1-5,11,13-14H,6-10,16H2;6*1H2/t36-,38-,39?,41-;24-,26-;13-,14-;;;;;;/m000....../s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-2-phenylacetate;3-[[(2S)-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]carbonyl-1,3-thiazolidin-3-yl]sulfonyl]benzoic acid;[(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]carbamoyl]phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate;sulfane;dihydroxide?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-2-phenylacetate;3-[[(2S)-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]carbonyl-1,3-thiazolidin-3-yl]sulfonyl]benzoic acid;[(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]carbamoyl]phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate;sulfane;dihydroxide has a molecular weight of 2082.16 g/mol, XLogP of 13.81, 33 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-2-phenylacetate;3-[[(2S)-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]carbonyl-1,3-thiazolidin-3-yl]sulfonyl]benzoic acid;[(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]carbamoyl]phenyl]sulfonyl-1,3-thiazolidine-2-carboxylate;sulfane;dihydroxide is sourced from PubChem (CID 161350325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).