tert-butyl 4-[5-[4-[2,3-bis(2-methoxyethoxy)-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carboxylate

C41H54N6O8S — CID 66709372

About tert-butyl 4-[5-[4-[2,3-bis(2-methoxyethoxy)-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carboxylate

tert-butyl 4-[5-[4-[2,3-bis(2-methoxyethoxy)-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carboxylate (PubChem CID 66709372) has the molecular formula C41H54N6O8S and a molecular weight of 790.98 g/mol. Its IUPAC name is tert-butyl 4-[5-[4-[2,3-bis(2-methoxyethoxy)-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[4-[2,3-bis(2-methoxyethoxy)-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carboxylate
• PubChem CID: 66709372
• Molecular Formula: C41H54N6O8S
• Molecular Weight: 790.98 g/mol
• Exact Mass: 790.37
• IUPAC Name: tert-butyl 4-[5-[4-[2,3-bis(2-methoxyethoxy)-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carboxylate
• SMILES: COCCOc1c(-c2ccc(-c3cnc(C4CSCN4C(=O)OC(C)(C)C)[nH]3)cc2)ccc(-c2cnc(C3CCCN3C(=O)OC(C)(C)C)[nH]2)c1OCCOC
• InChI: InChI=1S/C41H54N6O8S/c1-40(2,3)54-38(48)46-17-9-10-32(46)36-43-23-31(45-36)29-16-15-28(34(52-20-18-50-7)35(29)53-21-19-51-8)26-11-13-27(14-12-26)30-22-42-37(44-30)33-24-56-25-47(33)39(49)55-41(4,5)6/h11-16,22-23,32-33H,9-10,17-21,24-25H2,1-8H3,(H,42,44)(H,43,45)
• InChIKey: RKTOAFAJFKPDBP-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 153.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.98
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[4-[2,3-bis(2-methoxyethoxy)-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carboxylate?

The IUPAC name of tert-butyl 4-[5-[4-[2,3-bis(2-methoxyethoxy)-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carboxylate (CID 66709372) is tert-butyl 4-[5-[4-[2,3-bis(2-methoxyethoxy)-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[4-[2,3-bis(2-methoxyethoxy)-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[4-[2,3-bis(2-methoxyethoxy)-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carboxylate is COCCOc1c(-c2ccc(-c3cnc(C4CSCN4C(=O)OC(C)(C)C)[nH]3)cc2)ccc(-c2cnc(C3CCCN3C(=O)OC(C)(C)C)[nH]2)c1OCCOC.

What is the InChIKey of tert-butyl 4-[5-[4-[2,3-bis(2-methoxyethoxy)-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carboxylate?

The InChIKey is RKTOAFAJFKPDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54N6O8S/c1-40(2,3)54-38(48)46-17-9-10-32(46)36-43-23-31(45-36)29-16-15-28(34(52-20-18-50-7)35(29)53-21-19-51-8)26-11-13-27(14-12-26)30-22-42-37(44-30)33-24-56-25-47(33)39(49)55-41(4,5)6/h11-16,22-23,32-33H,9-10,17-21,24-25H2,1-8H3,(H,42,44)(H,43,45).

What are the key properties of tert-butyl 4-[5-[4-[2,3-bis(2-methoxyethoxy)-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carboxylate?

tert-butyl 4-[5-[4-[2,3-bis(2-methoxyethoxy)-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carboxylate has a molecular weight of 790.98 g/mol, XLogP of 8.24, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[4-[2,3-bis(2-methoxyethoxy)-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 66709372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).