2-[2-[2-[[2-[4-[1-[[5-[(5-tert-butylfuran-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]ethenyl]piperidin-1-yl]acetyl]amino]ethyl-methylamino]ethylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide

C40H55N9O6S3 — CID 164997402

About 2-[2-[2-[[2-[4-[1-[[5-[(5-tert-butylfuran-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]ethenyl]piperidin-1-yl]acetyl]amino]ethyl-methylamino]ethylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide

2-[2-[2-[[2-[4-[1-[[5-[(5-tert-butylfuran-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]ethenyl]piperidin-1-yl]acetyl]amino]ethyl-methylamino]ethylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide (PubChem CID 164997402) has the molecular formula C40H55N9O6S3 and a molecular weight of 854.14 g/mol. Its IUPAC name is 2-[2-[2-[[2-[4-[1-[[5-[(5-tert-butylfuran-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]ethenyl]piperidin-1-yl]acetyl]amino]ethyl-methylamino]ethylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-[[2-[4-[1-[[5-[(5-tert-butylfuran-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]ethenyl]piperidin-1-yl]acetyl]amino]ethyl-methylamino]ethylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide
• PubChem CID: 164997402
• Molecular Formula: C40H55N9O6S3
• Molecular Weight: 854.14 g/mol
• Exact Mass: 853.34
• IUPAC Name: 2-[2-[2-[[2-[4-[1-[[5-[(5-tert-butylfuran-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]ethenyl]piperidin-1-yl]acetyl]amino]ethyl-methylamino]ethylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide
• SMILES: C=C(Nc1ncc(SCc2ccc(C(C)(C)C)o2)s1)C1CCN(CC(=O)NCCN(C)CCNCC(=O)NCc2scc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C40H55N9O6S3/c1-25(45-39-44-20-36(58-39)57-23-27-6-8-32(55-27)40(2,3)4)26-10-14-48(15-11-26)22-35(52)42-13-17-47(5)16-12-41-19-34(51)43-18-31-28-21-49(38(54)29(28)24-56-31)30-7-9-33(50)46-37(30)53/h6,8,20,24,26,30,41H,1,7,9-19,21-23H2,2-5H3,(H,42,52)(H,43,51)(H,44,45)(H,46,50,53)
• InChIKey: UEGPHXWEMAXEKI-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 181.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.14
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[2-[4-[1-[[5-[(5-tert-butylfuran-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]ethenyl]piperidin-1-yl]acetyl]amino]ethyl-methylamino]ethylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide?

The IUPAC name of 2-[2-[2-[[2-[4-[1-[[5-[(5-tert-butylfuran-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]ethenyl]piperidin-1-yl]acetyl]amino]ethyl-methylamino]ethylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide (CID 164997402) is 2-[2-[2-[[2-[4-[1-[[5-[(5-tert-butylfuran-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]ethenyl]piperidin-1-yl]acetyl]amino]ethyl-methylamino]ethylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide.

What is the SMILES notation for 2-[2-[2-[[2-[4-[1-[[5-[(5-tert-butylfuran-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]ethenyl]piperidin-1-yl]acetyl]amino]ethyl-methylamino]ethylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide?

The canonical SMILES for 2-[2-[2-[[2-[4-[1-[[5-[(5-tert-butylfuran-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]ethenyl]piperidin-1-yl]acetyl]amino]ethyl-methylamino]ethylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide is C=C(Nc1ncc(SCc2ccc(C(C)(C)C)o2)s1)C1CCN(CC(=O)NCCN(C)CCNCC(=O)NCc2scc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1.

What is the InChIKey of 2-[2-[2-[[2-[4-[1-[[5-[(5-tert-butylfuran-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]ethenyl]piperidin-1-yl]acetyl]amino]ethyl-methylamino]ethylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide?

The InChIKey is UEGPHXWEMAXEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55N9O6S3/c1-25(45-39-44-20-36(58-39)57-23-27-6-8-32(55-27)40(2,3)4)26-10-14-48(15-11-26)22-35(52)42-13-17-47(5)16-12-41-19-34(51)43-18-31-28-21-49(38(54)29(28)24-56-31)30-7-9-33(50)46-37(30)53/h6,8,20,24,26,30,41H,1,7,9-19,21-23H2,2-5H3,(H,42,52)(H,43,51)(H,44,45)(H,46,50,53).

What are the key properties of 2-[2-[2-[[2-[4-[1-[[5-[(5-tert-butylfuran-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]ethenyl]piperidin-1-yl]acetyl]amino]ethyl-methylamino]ethylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide?

2-[2-[2-[[2-[4-[1-[[5-[(5-tert-butylfuran-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]ethenyl]piperidin-1-yl]acetyl]amino]ethyl-methylamino]ethylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide has a molecular weight of 854.14 g/mol, XLogP of 3.74, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[2-[4-[1-[[5-[(5-tert-butylfuran-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]ethenyl]piperidin-1-yl]acetyl]amino]ethyl-methylamino]ethylamino]-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide is sourced from PubChem (CID 164997402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).