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

C54H63FN12O8 — CID 163221731

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

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-[[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (PubChem CID 163221731) has the molecular formula C54H63FN12O8 and a molecular weight of 1027.17 g/mol. Its IUPAC name is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-[[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]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-[[1-[[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
• PubChem CID: 163221731
• Molecular Formula: C54H63FN12O8
• Molecular Weight: 1027.17 g/mol
• Exact Mass: 1026.49
• IUPAC Name: [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-[[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
• SMILES: Nc1ncc(-c2cnn(C3CCN(CC4CCN(CC5CCN(C(=O)C6CCN(C7=CC(=O)N(C8CCC(=O)NC8=O)C7=O)CC6)CC5)CC4)CC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
• InChI: InChI=1S/C54H63FN12O8/c55-39-6-8-40(9-7-39)59-51(71)48(36-4-2-1-3-5-36)75-54(74)47-49(56)57-30-42(60-47)38-29-58-66(33-38)41-18-22-63(23-19-41)31-34-12-20-62(21-13-34)32-35-14-24-65(25-15-35)52(72)37-16-26-64(27-17-37)44-28-46(69)67(53(44)73)43-10-11-45(68)61-50(43)70/h1-9,28-30,33-35,37,41,43,48H,10-27,31-32H2,(H2,56,57)(H,59,71)(H,61,68,70)/t43?,48-/m1/s1
• InChIKey: UGAVRUNVFZOQBP-LSWMKURJSA-N
• XLogP: 3.96
• TPSA: 238.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.17
LogP ≤ 5	3.96
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-[[1-[[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]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-[[1-[[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (CID 163221731) is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-[[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]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-[[1-[[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]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-[[1-[[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is Nc1ncc(-c2cnn(C3CCN(CC4CCN(CC5CCN(C(=O)C6CCN(C7=CC(=O)N(C8CCC(=O)NC8=O)C7=O)CC6)CC5)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-[[1-[[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?

The InChIKey is UGAVRUNVFZOQBP-LSWMKURJSA-N. The full InChI is InChI=1S/C54H63FN12O8/c55-39-6-8-40(9-7-39)59-51(71)48(36-4-2-1-3-5-36)75-54(74)47-49(56)57-30-42(60-47)38-29-58-66(33-38)41-18-22-63(23-19-41)31-34-12-20-62(21-13-34)32-35-14-24-65(25-15-35)52(72)37-16-26-64(27-17-37)44-28-46(69)67(53(44)73)43-10-11-45(68)61-50(43)70/h1-9,28-30,33-35,37,41,43,48H,10-27,31-32H2,(H2,56,57)(H,59,71)(H,61,68,70)/t43?,48-/m1/s1.

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

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-[[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate has a molecular weight of 1027.17 g/mol, XLogP of 3.96, 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-[[1-[[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 163221731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).