2-[5-[4-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

C50H57N9O10S — CID 155777993

About 2-[5-[4-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

2-[5-[4-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 155777993) has the molecular formula C50H57N9O10S and a molecular weight of 976.13 g/mol. Its IUPAC name is 2-[5-[4-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[4-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 155777993
• Molecular Formula: C50H57N9O10S
• Molecular Weight: 976.13 g/mol
• Exact Mass: 975.39
• IUPAC Name: 2-[5-[4-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCC(=O)N4CCN(C5CCN(c6ccc7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ccccc6)C7)CC5)CC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C50H57N9O10S/c60-41-12-11-40(45(62)53-41)59-48(65)37-7-4-8-39(43(37)49(59)66)51-16-25-68-27-29-69-28-26-67-24-15-42(61)57-22-20-56(21-23-57)35-13-18-55(19-14-35)36-10-9-34-32-58(47(64)38(34)31-36)44(33-5-2-1-3-6-33)46(63)54-50-52-17-30-70-50/h1-10,17,30-31,35,40,44,51H,11-16,18-29,32H2,(H,52,54,63)(H,53,60,62)
• InChIKey: HSRYGCGIUXBZAE-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 212.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	976.13
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[5-[4-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (CID 155777993) is 2-[5-[4-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[5-[4-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[5-[4-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCC(=O)N4CCN(C5CCN(c6ccc7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ccccc6)C7)CC5)CC4)c3C2=O)C(=O)N1.

What is the InChIKey of 2-[5-[4-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is HSRYGCGIUXBZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H57N9O10S/c60-41-12-11-40(45(62)53-41)59-48(65)37-7-4-8-39(43(37)49(59)66)51-16-25-68-27-29-69-28-26-67-24-15-42(61)57-22-20-56(21-23-57)35-13-18-55(19-14-35)36-10-9-34-32-58(47(64)38(34)31-36)44(33-5-2-1-3-6-33)46(63)54-50-52-17-30-70-50/h1-10,17,30-31,35,40,44,51H,11-16,18-29,32H2,(H,52,54,63)(H,53,60,62).

What are the key properties of 2-[5-[4-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?

2-[5-[4-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 976.13 g/mol, XLogP of 3.55, 20 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[4-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 155777993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).