[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate

C47H51FN12O8 — CID 163221842

About [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (PubChem CID 163221842) has the molecular formula C47H51FN12O8 and a molecular weight of 931.00 g/mol. Its IUPAC name is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperazin-1-yl]propyl]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-[3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
• PubChem CID: 163221842
• Molecular Formula: C47H51FN12O8
• Molecular Weight: 931.00 g/mol
• Exact Mass: 930.39
• IUPAC Name: [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
• SMILES: Nc1ncc(-c2cnn(C3CCN(CCCN4CCN(C(=O)C5CN(C6=CC(=O)N(C7CCC(=O)NC7=O)C6=O)C5)CC4)CC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
• InChI: InChI=1S/C47H51FN12O8/c48-32-7-9-33(10-8-32)52-44(64)41(29-5-2-1-3-6-29)68-47(67)40-42(49)50-25-35(53-40)30-24-51-59(28-30)34-13-17-55(18-14-34)15-4-16-56-19-21-57(22-20-56)45(65)31-26-58(27-31)37-23-39(62)60(46(37)66)36-11-12-38(61)54-43(36)63/h1-3,5-10,23-25,28,31,34,36,41H,4,11-22,26-27H2,(H2,49,50)(H,52,64)(H,54,61,63)/t36?,41-/m1/s1
• InChIKey: MTISIWDFDHZDCL-ZGDHABLHSA-N
• XLogP: 1.76
• TPSA: 238.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.00
LogP ≤ 5	1.76
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-[3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperazin-1-yl]propyl]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-[3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (CID 163221842) is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperazin-1-yl]propyl]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-[3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperazin-1-yl]propyl]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-[3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is Nc1ncc(-c2cnn(C3CCN(CCCN4CCN(C(=O)C5CN(C6=CC(=O)N(C7CCC(=O)NC7=O)C6=O)C5)CC4)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-[3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?

The InChIKey is MTISIWDFDHZDCL-ZGDHABLHSA-N. The full InChI is InChI=1S/C47H51FN12O8/c48-32-7-9-33(10-8-32)52-44(64)41(29-5-2-1-3-6-29)68-47(67)40-42(49)50-25-35(53-40)30-24-51-59(28-30)34-13-17-55(18-14-34)15-4-16-56-19-21-57(22-20-56)45(65)31-26-58(27-31)37-23-39(62)60(46(37)66)36-11-12-38(61)54-43(36)63/h1-3,5-10,23-25,28,31,34,36,41H,4,11-22,26-27H2,(H2,49,50)(H,52,64)(H,54,61,63)/t36?,41-/m1/s1.

What are the key properties of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate has a molecular weight of 931.00 g/mol, XLogP of 1.76, 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-[3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 163221842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).