[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-formyloxy-4-oxobutyl]phenyl] 4-[5-[2-[4-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-formyloxy-4-oxobutyl]phenoxy]carbonylpiperazin-1-yl]-2-oxoethoxy]-4,4-dimethylpentanoyl]piperazine-1-carboxylate

C61H76N8O17S4 — CID 159684363

About [4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-formyloxy-4-oxobutyl]phenyl] 4-[5-[2-[4-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-formyloxy-4-oxobutyl]phenoxy]carbonylpiperazin-1-yl]-2-oxoethoxy]-4,4-dimethylpentanoyl]piperazine-1-carboxylate

[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-formyloxy-4-oxobutyl]phenyl] 4-[5-[2-[4-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-formyloxy-4-oxobutyl]phenoxy]carbonylpiperazin-1-yl]-2-oxoethoxy]-4,4-dimethylpentanoyl]piperazine-1-carboxylate (PubChem CID 159684363) has the molecular formula C61H76N8O17S4 and a molecular weight of 1321.59 g/mol. Its IUPAC name is [4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-formyloxy-4-oxobutyl]phenyl] 4-[5-[2-[4-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-formyloxy-4-oxobutyl]phenoxy]carbonylpiperazin-1-yl]-2-oxoethoxy]-4,4-dimethylpentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-formyloxy-4-oxobutyl]phenyl] 4-[5-[2-[4-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-formyloxy-4-oxobutyl]phenoxy]carbonylpiperazin-1-yl]-2-oxoethoxy]-4,4-dimethylpentanoyl]piperazine-1-carboxylate
• PubChem CID: 159684363
• Molecular Formula: C61H76N8O17S4
• Molecular Weight: 1321.59 g/mol
• Exact Mass: 1320.42
• IUPAC Name: [4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-formyloxy-4-oxobutyl]phenyl] 4-[5-[2-[4-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-formyloxy-4-oxobutyl]phenoxy]carbonylpiperazin-1-yl]-2-oxoethoxy]-4,4-dimethylpentanoyl]piperazine-1-carboxylate
• SMILES: CC(C)(CCC(=O)N1CCN(C(=O)Oc2ccc(C[C@H](CC(=O)[C@H]3N(S(=O)(=O)c4cccnc4)CSC3(C)C)OC=O)cc2)CC1)COCC(=O)N1CCN(C(=O)Oc2ccc(C[C@H](CC(=O)[C@H]3N(S(=O)(=O)c4cccnc4)CSC3(C)C)OC=O)cc2)CC1
• InChI: InChI=1S/C61H76N8O17S4/c1-59(2,20-19-53(74)64-23-27-66(28-24-64)57(76)85-45-15-11-43(12-16-45)31-47(83-41-70)33-51(72)55-60(3,4)87-39-68(55)89(78,79)49-9-7-21-62-35-49)38-82-37-54(75)65-25-29-67(30-26-65)58(77)86-46-17-13-44(14-18-46)32-48(84-42-71)34-52(73)56-61(5,6)88-40-69(56)90(80,81)50-10-8-22-63-36-50/h7-18,21-22,35-36,41-42,47-48,55-56H,19-20,23-34,37-40H2,1-6H3/t47-,48-,55-,56-/m1/s1
• InChIKey: UZSJAKUSQGWWOT-ZWMHSXCMSA-N
• XLogP: 5.46
• TPSA: 296.21 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1321.59
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-formyloxy-4-oxobutyl]phenyl] 4-[5-[2-[4-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-formyloxy-4-oxobutyl]phenoxy]carbonylpiperazin-1-yl]-2-oxoethoxy]-4,4-dimethylpentanoyl]piperazine-1-carboxylate?

The IUPAC name of [4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-formyloxy-4-oxobutyl]phenyl] 4-[5-[2-[4-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-formyloxy-4-oxobutyl]phenoxy]carbonylpiperazin-1-yl]-2-oxoethoxy]-4,4-dimethylpentanoyl]piperazine-1-carboxylate (CID 159684363) is [4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-formyloxy-4-oxobutyl]phenyl] 4-[5-[2-[4-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-formyloxy-4-oxobutyl]phenoxy]carbonylpiperazin-1-yl]-2-oxoethoxy]-4,4-dimethylpentanoyl]piperazine-1-carboxylate.

What is the SMILES notation for [4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-formyloxy-4-oxobutyl]phenyl] 4-[5-[2-[4-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-formyloxy-4-oxobutyl]phenoxy]carbonylpiperazin-1-yl]-2-oxoethoxy]-4,4-dimethylpentanoyl]piperazine-1-carboxylate?

The canonical SMILES for [4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-formyloxy-4-oxobutyl]phenyl] 4-[5-[2-[4-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-formyloxy-4-oxobutyl]phenoxy]carbonylpiperazin-1-yl]-2-oxoethoxy]-4,4-dimethylpentanoyl]piperazine-1-carboxylate is CC(C)(CCC(=O)N1CCN(C(=O)Oc2ccc(C[C@H](CC(=O)[C@H]3N(S(=O)(=O)c4cccnc4)CSC3(C)C)OC=O)cc2)CC1)COCC(=O)N1CCN(C(=O)Oc2ccc(C[C@H](CC(=O)[C@H]3N(S(=O)(=O)c4cccnc4)CSC3(C)C)OC=O)cc2)CC1.

What is the InChIKey of [4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-formyloxy-4-oxobutyl]phenyl] 4-[5-[2-[4-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-formyloxy-4-oxobutyl]phenoxy]carbonylpiperazin-1-yl]-2-oxoethoxy]-4,4-dimethylpentanoyl]piperazine-1-carboxylate?

The InChIKey is UZSJAKUSQGWWOT-ZWMHSXCMSA-N. The full InChI is InChI=1S/C61H76N8O17S4/c1-59(2,20-19-53(74)64-23-27-66(28-24-64)57(76)85-45-15-11-43(12-16-45)31-47(83-41-70)33-51(72)55-60(3,4)87-39-68(55)89(78,79)49-9-7-21-62-35-49)38-82-37-54(75)65-25-29-67(30-26-65)58(77)86-46-17-13-44(14-18-46)32-48(84-42-71)34-52(73)56-61(5,6)88-40-69(56)90(80,81)50-10-8-22-63-36-50/h7-18,21-22,35-36,41-42,47-48,55-56H,19-20,23-34,37-40H2,1-6H3/t47-,48-,55-,56-/m1/s1.

What are the key properties of [4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-formyloxy-4-oxobutyl]phenyl] 4-[5-[2-[4-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-formyloxy-4-oxobutyl]phenoxy]carbonylpiperazin-1-yl]-2-oxoethoxy]-4,4-dimethylpentanoyl]piperazine-1-carboxylate?

[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-formyloxy-4-oxobutyl]phenyl] 4-[5-[2-[4-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-formyloxy-4-oxobutyl]phenoxy]carbonylpiperazin-1-yl]-2-oxoethoxy]-4,4-dimethylpentanoyl]piperazine-1-carboxylate has a molecular weight of 1321.59 g/mol, XLogP of 5.46, 27 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-formyloxy-4-oxobutyl]phenyl] 4-[5-[2-[4-[4-[(2R)-4-[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidin-4-yl]-2-formyloxy-4-oxobutyl]phenoxy]carbonylpiperazin-1-yl]-2-oxoethoxy]-4,4-dimethylpentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 159684363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).