[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[7-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate

C56H60FN11O9 — CID 163221882

About [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[7-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[7-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (PubChem CID 163221882) has the molecular formula C56H60FN11O9 and a molecular weight of 1050.16 g/mol. Its IUPAC name is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[7-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[7-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
• PubChem CID: 163221882
• Molecular Formula: C56H60FN11O9
• Molecular Weight: 1050.16 g/mol
• Exact Mass: 1049.46
• IUPAC Name: [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[7-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
• SMILES: Nc1ncc(-c2cnn(C3CCN(C4CC5(CCN(CC6CCN(C(=O)COc7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)C4)CC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
• InChI: InChI=1S/C56H60FN11O9/c57-37-6-8-38(9-7-37)61-52(72)49(35-4-2-1-3-5-35)77-55(75)48-50(58)59-30-44(62-48)36-29-60-67(32-36)39-16-22-65(23-17-39)40-27-56(28-40)18-24-64(25-19-56)31-34-14-20-66(21-15-34)47(70)33-76-41-10-11-42-43(26-41)54(74)68(53(42)73)45-12-13-46(69)63-51(45)71/h1-11,26,29-30,32,34,39-40,45,49H,12-25,27-28,31,33H2,(H2,58,59)(H,61,72)(H,63,69,71)/t45?,49-/m1/s1
• InChIKey: IOBNLGOWLDJSKM-VDGFWKKFSA-N
• XLogP: 5.20
• TPSA: 244.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.16
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[7-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?

The IUPAC name of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[7-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (CID 163221882) is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[7-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate.

What is the SMILES notation for [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[7-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?

The canonical SMILES for [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[7-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is Nc1ncc(-c2cnn(C3CCN(C4CC5(CCN(CC6CCN(C(=O)COc7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)C4)CC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1.

What is the InChIKey of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[7-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?

The InChIKey is IOBNLGOWLDJSKM-VDGFWKKFSA-N. The full InChI is InChI=1S/C56H60FN11O9/c57-37-6-8-38(9-7-37)61-52(72)49(35-4-2-1-3-5-35)77-55(75)48-50(58)59-30-44(62-48)36-29-60-67(32-36)39-16-22-65(23-17-39)40-27-56(28-40)18-24-64(25-19-56)31-34-14-20-66(21-15-34)47(70)33-76-41-10-11-42-43(26-41)54(74)68(53(42)73)45-12-13-46(69)63-51(45)71/h1-11,26,29-30,32,34,39-40,45,49H,12-25,27-28,31,33H2,(H2,58,59)(H,61,72)(H,63,69,71)/t45?,49-/m1/s1.

What are the key properties of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[7-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[7-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate has a molecular weight of 1050.16 g/mol, XLogP of 5.20, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[7-[[1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 163221882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).