2-[5-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]heptanoyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide

C48H54FN9O7S — CID 155777845

About 2-[5-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]heptanoyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide

2-[5-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]heptanoyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 155777845) has the molecular formula C48H54FN9O7S and a molecular weight of 920.08 g/mol. Its IUPAC name is 2-[5-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]heptanoyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]heptanoyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 155777845
• Molecular Formula: C48H54FN9O7S
• Molecular Weight: 920.08 g/mol
• Exact Mass: 919.39
• IUPAC Name: 2-[5-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]heptanoyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
• SMILES: O=C1CCC(N2Cc3c(NCCCCCCC(=O)N4CCN(C5CCN(c6ccc7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6cc(F)ccc6O)C7)CC5)CC4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C48H54FN9O7S/c49-31-10-13-40(59)36(26-31)43(45(63)53-48-51-18-25-66-48)58-28-30-9-11-33(27-35(30)47(58)65)54-19-15-32(16-20-54)55-21-23-56(24-22-55)42(61)8-3-1-2-4-17-50-38-7-5-6-34-37(38)29-57(46(34)64)39-12-14-41(60)52-44(39)62/h5-7,9-11,13,18,25-27,32,39,43,50,59H,1-4,8,12,14-17,19-24,28-29H2,(H,51,53,63)(H,52,60,62)
• InChIKey: XMMNRONVQXTXQT-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 187.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.08
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]heptanoyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[5-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]heptanoyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (CID 155777845) is 2-[5-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]heptanoyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[5-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]heptanoyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[5-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]heptanoyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is O=C1CCC(N2Cc3c(NCCCCCCC(=O)N4CCN(C5CCN(c6ccc7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6cc(F)ccc6O)C7)CC5)CC4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 2-[5-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]heptanoyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is XMMNRONVQXTXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54FN9O7S/c49-31-10-13-40(59)36(26-31)43(45(63)53-48-51-18-25-66-48)58-28-30-9-11-33(27-35(30)47(58)65)54-19-15-32(16-20-54)55-21-23-56(24-22-55)42(61)8-3-1-2-4-17-50-38-7-5-6-34-37(38)29-57(46(34)64)39-12-14-41(60)52-44(39)62/h5-7,9-11,13,18,25-27,32,39,43,50,59H,1-4,8,12,14-17,19-24,28-29H2,(H,51,53,63)(H,52,60,62).

What are the key properties of 2-[5-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]heptanoyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?

2-[5-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]heptanoyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 920.08 g/mol, XLogP of 5.26, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]heptanoyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 155777845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).