4-[1-[6-[2-[5-[[4-[2-(2,2-dimethylpropanoyloxy)-2-(6-ethyl-3-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]ethyl]-3-pyridinyl]-2-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid

C48H52N4O12S2 — CID 123502578

About 4-[1-[6-[2-[5-[[4-[2-(2,2-dimethylpropanoyloxy)-2-(6-ethyl-3-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]ethyl]-3-pyridinyl]-2-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid

4-[1-[6-[2-[5-[[4-[2-(2,2-dimethylpropanoyloxy)-2-(6-ethyl-3-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]ethyl]-3-pyridinyl]-2-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid (PubChem CID 123502578) has the molecular formula C48H52N4O12S2 and a molecular weight of 941.09 g/mol. Its IUPAC name is 4-[1-[6-[2-[5-[[4-[2-(2,2-dimethylpropanoyloxy)-2-(6-ethyl-3-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]ethyl]-3-pyridinyl]-2-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[1-[6-[2-[5-[[4-[2-(2,2-dimethylpropanoyloxy)-2-(6-ethyl-3-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]ethyl]-3-pyridinyl]-2-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid
• PubChem CID: 123502578
• Molecular Formula: C48H52N4O12S2
• Molecular Weight: 941.09 g/mol
• Exact Mass: 940.30
• IUPAC Name: 4-[1-[6-[2-[5-[[4-[2-(2,2-dimethylpropanoyloxy)-2-(6-ethyl-3-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]ethyl]-3-pyridinyl]-2-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid
• SMILES: CCc1ccc(C(COc2ccc(Cc3sc(=O)n(CCc4ccc(C(COc5ccc(CC6(C)SC(=O)NC6=O)cc5)OC(=O)CCC(=O)O)cn4)c3O)cc2)OC(=O)C(C)(C)C)cn1
• InChI: InChI=1S/C48H52N4O12S2/c1-6-33-13-11-32(25-49-33)38(64-44(58)47(2,3)4)28-62-35-15-7-29(8-16-35)23-39-42(56)52(46(60)65-39)22-21-34-14-12-31(26-50-34)37(63-41(55)20-19-40(53)54)27-61-36-17-9-30(10-18-36)24-48(5)43(57)51-45(59)66-48/h7-18,25-26,37-38,56H,6,19-24,27-28H2,1-5H3,(H,53,54)(H,51,57,59)
• InChIKey: HIRVJOBVHHRDFG-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 222.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.09
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-[2-[5-[[4-[2-(2,2-dimethylpropanoyloxy)-2-(6-ethyl-3-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]ethyl]-3-pyridinyl]-2-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid?

The IUPAC name of 4-[1-[6-[2-[5-[[4-[2-(2,2-dimethylpropanoyloxy)-2-(6-ethyl-3-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]ethyl]-3-pyridinyl]-2-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid (CID 123502578) is 4-[1-[6-[2-[5-[[4-[2-(2,2-dimethylpropanoyloxy)-2-(6-ethyl-3-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]ethyl]-3-pyridinyl]-2-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[1-[6-[2-[5-[[4-[2-(2,2-dimethylpropanoyloxy)-2-(6-ethyl-3-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]ethyl]-3-pyridinyl]-2-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[1-[6-[2-[5-[[4-[2-(2,2-dimethylpropanoyloxy)-2-(6-ethyl-3-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]ethyl]-3-pyridinyl]-2-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid is CCc1ccc(C(COc2ccc(Cc3sc(=O)n(CCc4ccc(C(COc5ccc(CC6(C)SC(=O)NC6=O)cc5)OC(=O)CCC(=O)O)cn4)c3O)cc2)OC(=O)C(C)(C)C)cn1.

What is the InChIKey of 4-[1-[6-[2-[5-[[4-[2-(2,2-dimethylpropanoyloxy)-2-(6-ethyl-3-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]ethyl]-3-pyridinyl]-2-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid?

The InChIKey is HIRVJOBVHHRDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52N4O12S2/c1-6-33-13-11-32(25-49-33)38(64-44(58)47(2,3)4)28-62-35-15-7-29(8-16-35)23-39-42(56)52(46(60)65-39)22-21-34-14-12-31(26-50-34)37(63-41(55)20-19-40(53)54)27-61-36-17-9-30(10-18-36)24-48(5)43(57)51-45(59)66-48/h7-18,25-26,37-38,56H,6,19-24,27-28H2,1-5H3,(H,53,54)(H,51,57,59).

What are the key properties of 4-[1-[6-[2-[5-[[4-[2-(2,2-dimethylpropanoyloxy)-2-(6-ethyl-3-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]ethyl]-3-pyridinyl]-2-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid?

4-[1-[6-[2-[5-[[4-[2-(2,2-dimethylpropanoyloxy)-2-(6-ethyl-3-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]ethyl]-3-pyridinyl]-2-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid has a molecular weight of 941.09 g/mol, XLogP of 7.32, 21 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[6-[2-[5-[[4-[2-(2,2-dimethylpropanoyloxy)-2-(6-ethyl-3-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]ethyl]-3-pyridinyl]-2-[4-[(5-methyl-2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 123502578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).