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

C57H63FN12O8 — CID 163221819

About [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-[2-[1-[2-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]piperidin-4-yl]ethyl]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-[2-[1-[2-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]piperidin-4-yl]ethyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (PubChem CID 163221819) has the molecular formula C57H63FN12O8 and a molecular weight of 1063.20 g/mol. Its IUPAC name is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-[2-[1-[2-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]piperidin-4-yl]ethyl]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-[2-[1-[2-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]piperidin-4-yl]ethyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
• PubChem CID: 163221819
• Molecular Formula: C57H63FN12O8
• Molecular Weight: 1063.20 g/mol
• Exact Mass: 1062.49
• IUPAC Name: [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-[2-[1-[2-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]piperidin-4-yl]ethyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
• SMILES: Nc1ncc(-c2cnn(C3CCN(CC4CCN(CCC5CCN(C(=O)Cc6cccc(NC7=CC(=O)N(C8CCC(=O)NC8=O)C7=O)c6)CC5)CC4)CC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
• InChI: InChI=1S/C57H63FN12O8/c58-41-9-11-42(12-10-41)63-55(75)52(39-6-2-1-3-7-39)78-57(77)51-53(59)60-33-46(64-51)40-32-61-69(35-40)44-20-25-67(26-21-44)34-37-16-23-66(24-17-37)22-15-36-18-27-68(28-19-36)49(72)30-38-5-4-8-43(29-38)62-45-31-50(73)70(56(45)76)47-13-14-48(71)65-54(47)74/h1-12,29,31-33,35-37,44,47,52,62H,13-28,30,34H2,(H2,59,60)(H,63,75)(H,65,71,74)/t47?,52-/m1/s1
• InChIKey: HYNAQWKRQXFDJL-CUFRRWNLSA-N
• XLogP: 5.29
• TPSA: 247.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.20
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	4
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-[2-[1-[2-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]piperidin-4-yl]ethyl]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-[2-[1-[2-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]piperidin-4-yl]ethyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (CID 163221819) is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-[2-[1-[2-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]piperidin-4-yl]ethyl]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-[2-[1-[2-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]piperidin-4-yl]ethyl]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-[2-[1-[2-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]piperidin-4-yl]ethyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is Nc1ncc(-c2cnn(C3CCN(CC4CCN(CCC5CCN(C(=O)Cc6cccc(NC7=CC(=O)N(C8CCC(=O)NC8=O)C7=O)c6)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-[2-[1-[2-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]piperidin-4-yl]ethyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?

The InChIKey is HYNAQWKRQXFDJL-CUFRRWNLSA-N. The full InChI is InChI=1S/C57H63FN12O8/c58-41-9-11-42(12-10-41)63-55(75)52(39-6-2-1-3-7-39)78-57(77)51-53(59)60-33-46(64-51)40-32-61-69(35-40)44-20-25-67(26-21-44)34-37-16-23-66(24-17-37)22-15-36-18-27-68(28-19-36)49(72)30-38-5-4-8-43(29-38)62-45-31-50(73)70(56(45)76)47-13-14-48(71)65-54(47)74/h1-12,29,31-33,35-37,44,47,52,62H,13-28,30,34H2,(H2,59,60)(H,63,75)(H,65,71,74)/t47?,52-/m1/s1.

What are the key properties of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-[2-[1-[2-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]piperidin-4-yl]ethyl]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-[2-[1-[2-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]piperidin-4-yl]ethyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate has a molecular weight of 1063.20 g/mol, XLogP of 5.29, 17 rotatable bonds, 4 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-[2-[1-[2-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]piperidin-4-yl]ethyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 163221819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).