3-[3-tert-butylsulfanyl-1-[[4-(2-ethoxy-1,3-thiazol-4-yl)phenyl]methyl]-5-[(1R)-1-pyridin-2-ylethoxy]indol-2-yl]-2,2-dimethylpropanoic acid

C36H41N3O4S2 — CID 66614576

About 3-[3-tert-butylsulfanyl-1-[[4-(2-ethoxy-1,3-thiazol-4-yl)phenyl]methyl]-5-[(1R)-1-pyridin-2-ylethoxy]indol-2-yl]-2,2-dimethylpropanoic acid

3-[3-tert-butylsulfanyl-1-[[4-(2-ethoxy-1,3-thiazol-4-yl)phenyl]methyl]-5-[(1R)-1-pyridin-2-ylethoxy]indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 66614576) has the molecular formula C36H41N3O4S2 and a molecular weight of 643.88 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-1-[[4-(2-ethoxy-1,3-thiazol-4-yl)phenyl]methyl]-5-[(1R)-1-pyridin-2-ylethoxy]indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-tert-butylsulfanyl-1-[[4-(2-ethoxy-1,3-thiazol-4-yl)phenyl]methyl]-5-[(1R)-1-pyridin-2-ylethoxy]indol-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 66614576
• Molecular Formula: C36H41N3O4S2
• Molecular Weight: 643.88 g/mol
• Exact Mass: 643.25
• IUPAC Name: 3-[3-tert-butylsulfanyl-1-[[4-(2-ethoxy-1,3-thiazol-4-yl)phenyl]methyl]-5-[(1R)-1-pyridin-2-ylethoxy]indol-2-yl]-2,2-dimethylpropanoic acid
• SMILES: CCOc1nc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(O[C@H](C)c5ccccn5)ccc43)cc2)cs1
• InChI: InChI=1S/C36H41N3O4S2/c1-8-42-34-38-29(22-44-34)25-14-12-24(13-15-25)21-39-30-17-16-26(43-23(2)28-11-9-10-18-37-28)19-27(30)32(45-35(3,4)5)31(39)20-36(6,7)33(40)41/h9-19,22-23H,8,20-21H2,1-7H3,(H,40,41)/t23-/m1/s1
• InChIKey: HLYKLGSFPZUSEQ-HSZRJFAPSA-N
• XLogP: 9.29
• TPSA: 86.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.88
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butylsulfanyl-1-[[4-(2-ethoxy-1,3-thiazol-4-yl)phenyl]methyl]-5-[(1R)-1-pyridin-2-ylethoxy]indol-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[3-tert-butylsulfanyl-1-[[4-(2-ethoxy-1,3-thiazol-4-yl)phenyl]methyl]-5-[(1R)-1-pyridin-2-ylethoxy]indol-2-yl]-2,2-dimethylpropanoic acid (CID 66614576) is 3-[3-tert-butylsulfanyl-1-[[4-(2-ethoxy-1,3-thiazol-4-yl)phenyl]methyl]-5-[(1R)-1-pyridin-2-ylethoxy]indol-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[3-tert-butylsulfanyl-1-[[4-(2-ethoxy-1,3-thiazol-4-yl)phenyl]methyl]-5-[(1R)-1-pyridin-2-ylethoxy]indol-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[3-tert-butylsulfanyl-1-[[4-(2-ethoxy-1,3-thiazol-4-yl)phenyl]methyl]-5-[(1R)-1-pyridin-2-ylethoxy]indol-2-yl]-2,2-dimethylpropanoic acid is CCOc1nc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(O[C@H](C)c5ccccn5)ccc43)cc2)cs1.

What is the InChIKey of 3-[3-tert-butylsulfanyl-1-[[4-(2-ethoxy-1,3-thiazol-4-yl)phenyl]methyl]-5-[(1R)-1-pyridin-2-ylethoxy]indol-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is HLYKLGSFPZUSEQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C36H41N3O4S2/c1-8-42-34-38-29(22-44-34)25-14-12-24(13-15-25)21-39-30-17-16-26(43-23(2)28-11-9-10-18-37-28)19-27(30)32(45-35(3,4)5)31(39)20-36(6,7)33(40)41/h9-19,22-23H,8,20-21H2,1-7H3,(H,40,41)/t23-/m1/s1.

What are the key properties of 3-[3-tert-butylsulfanyl-1-[[4-(2-ethoxy-1,3-thiazol-4-yl)phenyl]methyl]-5-[(1R)-1-pyridin-2-ylethoxy]indol-2-yl]-2,2-dimethylpropanoic acid?

3-[3-tert-butylsulfanyl-1-[[4-(2-ethoxy-1,3-thiazol-4-yl)phenyl]methyl]-5-[(1R)-1-pyridin-2-ylethoxy]indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 643.88 g/mol, XLogP of 9.29, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-tert-butylsulfanyl-1-[[4-(2-ethoxy-1,3-thiazol-4-yl)phenyl]methyl]-5-[(1R)-1-pyridin-2-ylethoxy]indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 66614576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).