2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-methoxy-5-propan-2-ylphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide;2,2,2-trifluoroacetic acid

C44H67F3N4O6S — CID 52953271

About 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-methoxy-5-propan-2-ylphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide;2,2,2-trifluoroacetic acid

2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-methoxy-5-propan-2-ylphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 52953271) has the molecular formula C44H67F3N4O6S and a molecular weight of 837.10 g/mol. Its IUPAC name is 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-methoxy-5-propan-2-ylphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-methoxy-5-propan-2-ylphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 52953271
• Molecular Formula: C44H67F3N4O6S
• Molecular Weight: 837.10 g/mol
• Exact Mass: 836.47
• IUPAC Name: 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-methoxy-5-propan-2-ylphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(C(C)C)cc1CN(Cc1cccc(CN2C(C(=O)N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)CCS2(=O)=O)c1)[C@H](CN(C)C)CC(C)(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C42H66N4O4S.C2HF3O2/c1-28(2)32-15-16-39(50-11)33(20-32)26-45(35(27-44(9)10)23-41(4,5)6)24-30-13-12-14-31(19-30)25-46-38(17-18-51(46,48)49)40(47)43-37-22-34-21-36(29(37)3)42(34,7)8;3-2(4,5)1(6)7/h12-16,19-20,28-29,34-38H,17-18,21-27H2,1-11H3,(H,43,47);(H,6,7)/t29-,34+,35-,36-,37-,38?;/m0./s1
• InChIKey: SXUDNEYUERZWIW-JBEBDYNKSA-N
• XLogP: 7.91
• TPSA: 119.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.10
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-methoxy-5-propan-2-ylphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-methoxy-5-propan-2-ylphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 52953271) is 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-methoxy-5-propan-2-ylphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-methoxy-5-propan-2-ylphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-methoxy-5-propan-2-ylphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(C(C)C)cc1CN(Cc1cccc(CN2C(C(=O)N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)CCS2(=O)=O)c1)[C@H](CN(C)C)CC(C)(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-methoxy-5-propan-2-ylphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is SXUDNEYUERZWIW-JBEBDYNKSA-N. The full InChI is InChI=1S/C42H66N4O4S.C2HF3O2/c1-28(2)32-15-16-39(50-11)33(20-32)26-45(35(27-44(9)10)23-41(4,5)6)24-30-13-12-14-31(19-30)25-46-38(17-18-51(46,48)49)40(47)43-37-22-34-21-36(29(37)3)42(34,7)8;3-2(4,5)1(6)7/h12-16,19-20,28-29,34-38H,17-18,21-27H2,1-11H3,(H,43,47);(H,6,7)/t29-,34+,35-,36-,37-,38?;/m0./s1.

What are the key properties of 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-methoxy-5-propan-2-ylphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide;2,2,2-trifluoroacetic acid?

2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-methoxy-5-propan-2-ylphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 837.10 g/mol, XLogP of 7.91, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[[(2S)-1-(dimethylamino)-4,4-dimethylpentan-2-yl]-[(2-methoxy-5-propan-2-ylphenyl)methyl]amino]methyl]phenyl]methyl]-1,1-dioxo-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-thiazolidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 52953271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).