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

C₄₇H₅₀FN₁₁O₈ — CID 163221954

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

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (PubChem CID 163221954) has the molecular formula C₄₇H₅₀FN₁₁O₈ and a molecular weight of 915.98 g/mol. Its IUPAC name is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperidin-4-yl]ethyl]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-[2-[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
• PubChem CID: 163221954
• Molecular Formula: C₄₇H₅₀FN₁₁O₈
• Molecular Weight: 915.98 g/mol
• Exact Mass: 915.38
• IUPAC Name: [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
• SMILES: Nc1ncc(-c2cnn(C3CCN(CCC4CCN(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/C47H50FN11O8/c48-32-6-8-33(9-7-32)52-44(63)41(29-4-2-1-3-5-29)67-47(66)40-42(49)50-24-35(53-40)30-23-51-58(27-30)34-15-18-55(19-16-34)17-12-28-13-20-56(21-14-28)45(64)31-25-57(26-31)37-22-39(61)59(46(37)65)36-10-11-38(60)54-43(36)62/h1-9,22-24,27-28,31,34,36,41H,10-21,25-26H2,(H2,49,50)(H,52,63)(H,54,60,62)/t36?,41-/m1/s1
• InChIKey: UTAQQXFGHRGLJF-ZGDHABLHSA-N
• XLogP: 2.85
• TPSA: 235.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.98
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-[2-[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperidin-4-yl]ethyl]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-[2-[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (CID 163221954) is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperidin-4-yl]ethyl]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-[2-[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperidin-4-yl]ethyl]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-[2-[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is Nc1ncc(-c2cnn(C3CCN(CCC4CCN(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-[2-[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?

The InChIKey is UTAQQXFGHRGLJF-ZGDHABLHSA-N. The full InChI is InChI=1S/C47H50FN11O8/c48-32-6-8-33(9-7-32)52-44(63)41(29-4-2-1-3-5-29)67-47(66)40-42(49)50-24-35(53-40)30-23-51-58(27-30)34-15-18-55(19-16-34)17-12-28-13-20-56(21-14-28)45(64)31-25-57(26-31)37-22-39(61)59(46(37)65)36-10-11-38(60)54-43(36)62/h1-9,22-24,27-28,31,34,36,41H,10-21,25-26H2,(H2,49,50)(H,52,63)(H,54,60,62)/t36?,41-/m1/s1.

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

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate has a molecular weight of 915.98 g/mol, XLogP of 2.85, 13 rotatable bonds, 3 hydrogen bond donors, and 15 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-[2-[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperidin-4-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 163221954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163221954 — identifiers, structure, computed properties (public domain)

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