[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)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

C41H42Cl2N4O9S2 — CID 90214973

About [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)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

[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)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 (PubChem CID 90214973) has the molecular formula C41H42Cl2N4O9S2 and a molecular weight of 869.85 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)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.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)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
• PubChem CID: 90214973
• Molecular Formula: C41H42Cl2N4O9S2
• Molecular Weight: 869.85 g/mol
• Exact Mass: 868.18
• IUPAC Name: [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)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
• SMILES: COc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)[C@@H]2SCCN2S(=O)(=O)c2cccc(C(=O)NC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)cc1OC
• InChI: InChI=1S/C41H42Cl2N4O9S2/c1-53-33-12-11-27(20-35(33)54-2)34(21-30-31(42)22-44-23-32(30)43)55-41(50)39-47(17-18-57-39)58(51,52)29-10-6-9-28(19-29)38(48)45-37(26-7-4-3-5-8-26)40(49)56-36-24-46-15-13-25(36)14-16-46/h3-12,19-20,22-23,25,34,36-37,39H,13-18,21,24H2,1-2H3,(H,45,48)/t34-,36-,37?,39-/m0/s1
• InChIKey: MLRZENCWVWMNBT-VFPNNYAASA-N
• XLogP: 6.10
• TPSA: 153.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.85
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)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?

The IUPAC name of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)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 (CID 90214973) is [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)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.

What is the SMILES notation for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)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?

The canonical SMILES for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)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 is COc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)[C@@H]2SCCN2S(=O)(=O)c2cccc(C(=O)NC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)cc1OC.

What is the InChIKey of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)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?

The InChIKey is MLRZENCWVWMNBT-VFPNNYAASA-N. The full InChI is InChI=1S/C41H42Cl2N4O9S2/c1-53-33-12-11-27(20-35(33)54-2)34(21-30-31(42)22-44-23-32(30)43)55-41(50)39-47(17-18-57-39)58(51,52)29-10-6-9-28(19-29)38(48)45-37(26-7-4-3-5-8-26)40(49)56-36-24-46-15-13-25(36)14-16-46/h3-12,19-20,22-23,25,34,36-37,39H,13-18,21,24H2,1-2H3,(H,45,48)/t34-,36-,37?,39-/m0/s1.

What are the key properties of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)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?

[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)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 has a molecular weight of 869.85 g/mol, XLogP of 6.10, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)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 is sourced from PubChem (CID 90214973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).