bis(2-[5-[4-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide);2-[5-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;3,3-dimethyl-N-[4-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]butyl]butanamide

C162H198N22O18S4 — CID 158126693

About bis(2-[5-[4-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide);2-[5-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;3,3-dimethyl-N-[4-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]butyl]butanamide

bis(2-[5-[4-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide);2-[5-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;3,3-dimethyl-N-[4-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]butyl]butanamide (PubChem CID 158126693) has the molecular formula C162H198N22O18S4 and a molecular weight of 2869.77 g/mol. Its IUPAC name is bis(2-[5-[4-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide);2-[5-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;3,3-dimethyl-N-[4-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]butyl]butanamide.

Molecular Properties

• Compound Name: bis(2-[5-[4-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide);2-[5-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;3,3-dimethyl-N-[4-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]butyl]butanamide
• PubChem CID: 158126693
• Molecular Formula: C162H198N22O18S4
• Molecular Weight: 2869.77 g/mol
• Exact Mass: 2867.41
• IUPAC Name: bis(2-[5-[4-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide);2-[5-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;3,3-dimethyl-N-[4-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]butyl]butanamide
• SMILES: CC(C)(C)CC(=O)NCCCCNC(=O)CN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cc2)CC1.CC(C)(C)CCOCCOCCN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cc2)CC1.CC(C)(C)CCOCCOCCOCCN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cc2)CC1.CC(C)(C)CCOCCOCCOCCN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cc2)CC1
• InChI: InChI=1S/C41H49N7O4S.2C41H51N5O5S.C39H47N5O4S/c1-41(2,3)26-35(49)42-17-7-8-18-43-36(50)28-46-20-22-47(23-21-46)33-15-13-29(14-16-33)31-11-12-32-27-48(39(52)34(32)25-31)37(30-9-5-4-6-10-30)38(51)45-40-44-19-24-53-40;2*1-41(2,3)15-22-49-24-26-51-27-25-50-23-21-44-17-19-45(20-18-44)35-13-11-31(12-14-35)33-9-10-34-30-46(39(48)36(34)29-33)37(32-7-5-4-6-8-32)38(47)43-40-42-16-28-52-40;1-39(2,3)15-22-47-24-25-48-23-21-42-17-19-43(20-18-42)33-13-11-29(12-14-33)31-9-10-32-28-44(37(46)34(32)27-31)35(30-7-5-4-6-8-30)36(45)41-38-40-16-26-49-38/h4-6,9-16,19,24-25,37H,7-8,17-18,20-23,26-28H2,1-3H3,(H,42,49)(H,43,50)(H,44,45,51);2*4-14,16,28-29,37H,15,17-27,30H2,1-3H3,(H,42,43,47);4-14,16,26-27,35H,15,17-25,28H2,1-3H3,(H,40,41,45)
• InChIKey: FSGMLNRPMMMNAX-UHFFFAOYSA-N
• XLogP: 25.96
• TPSA: 407.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 62
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2869.77
LogP ≤ 5	25.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-[5-[4-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide);2-[5-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;3,3-dimethyl-N-[4-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]butyl]butanamide?

The IUPAC name of bis(2-[5-[4-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide);2-[5-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;3,3-dimethyl-N-[4-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]butyl]butanamide (CID 158126693) is bis(2-[5-[4-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide);2-[5-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;3,3-dimethyl-N-[4-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]butyl]butanamide.

What is the SMILES notation for bis(2-[5-[4-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide);2-[5-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;3,3-dimethyl-N-[4-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]butyl]butanamide?

The canonical SMILES for bis(2-[5-[4-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide);2-[5-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;3,3-dimethyl-N-[4-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]butyl]butanamide is CC(C)(C)CC(=O)NCCCCNC(=O)CN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cc2)CC1.CC(C)(C)CCOCCOCCN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cc2)CC1.CC(C)(C)CCOCCOCCOCCN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cc2)CC1.CC(C)(C)CCOCCOCCOCCN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ccccc3)C4)cc2)CC1.

What is the InChIKey of bis(2-[5-[4-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide);2-[5-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;3,3-dimethyl-N-[4-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]butyl]butanamide?

The InChIKey is FSGMLNRPMMMNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N7O4S.2C41H51N5O5S.C39H47N5O4S/c1-41(2,3)26-35(49)42-17-7-8-18-43-36(50)28-46-20-22-47(23-21-46)33-15-13-29(14-16-33)31-11-12-32-27-48(39(52)34(32)25-31)37(30-9-5-4-6-10-30)38(51)45-40-44-19-24-53-40;2*1-41(2,3)15-22-49-24-26-51-27-25-50-23-21-44-17-19-45(20-18-44)35-13-11-31(12-14-35)33-9-10-34-30-46(39(48)36(34)29-33)37(32-7-5-4-6-8-32)38(47)43-40-42-16-28-52-40;1-39(2,3)15-22-47-24-25-48-23-21-42-17-19-43(20-18-42)33-13-11-29(12-14-33)31-9-10-32-28-44(37(46)34(32)27-31)35(30-7-5-4-6-8-30)36(45)41-38-40-16-26-49-38/h4-6,9-16,19,24-25,37H,7-8,17-18,20-23,26-28H2,1-3H3,(H,42,49)(H,43,50)(H,44,45,51);2*4-14,16,28-29,37H,15,17-27,30H2,1-3H3,(H,42,43,47);4-14,16,26-27,35H,15,17-25,28H2,1-3H3,(H,40,41,45).

What are the key properties of bis(2-[5-[4-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide);2-[5-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;3,3-dimethyl-N-[4-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]butyl]butanamide?

bis(2-[5-[4-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide);2-[5-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;3,3-dimethyl-N-[4-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]butyl]butanamide has a molecular weight of 2869.77 g/mol, XLogP of 25.96, 62 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[5-[4-[4-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide);2-[5-[4-[4-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide;3,3-dimethyl-N-[4-[[2-[4-[4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]phenyl]piperazin-1-yl]acetyl]amino]butyl]butanamide is sourced from PubChem (CID 158126693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).