[(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]piperidine-4-carbonyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate

C49H54FN11O9 — CID 163221805

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]piperidine-4-carbonyl]piperidin-4-yl]oxyethyl]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]piperidine-4-carbonyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (PubChem CID 163221805) has the molecular formula C49H54FN11O9 and a molecular weight of 960.04 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]piperidine-4-carbonyl]piperidin-4-yl]oxyethyl]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]piperidine-4-carbonyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
• PubChem CID: 163221805
• Molecular Formula: C49H54FN11O9
• Molecular Weight: 960.04 g/mol
• Exact Mass: 959.41
• 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]piperidine-4-carbonyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
• SMILES: Nc1ncc(-c2cnn(C3CCN(CCOC4CCN(C(=O)C5CCN(C6=CC(=O)N(C7CCC(=O)NC7=O)C6=O)CC5)CC4)CC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
• InChI: InChI=1S/C49H54FN11O9/c50-33-6-8-34(9-7-33)54-46(65)43(30-4-2-1-3-5-30)70-49(68)42-44(51)52-28-37(55-42)32-27-53-60(29-32)35-14-18-57(19-15-35)24-25-69-36-16-22-59(23-17-36)47(66)31-12-20-58(21-13-31)39-26-41(63)61(48(39)67)38-10-11-40(62)56-45(38)64/h1-9,26-29,31,35-36,38,43H,10-25H2,(H2,51,52)(H,54,65)(H,56,62,64)/t38?,43-/m1/s1
• InChIKey: STCSEBULZWSDEE-MGHIMMLLSA-N
• XLogP: 3.01
• TPSA: 244.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.04
LogP ≤ 5	3.01
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-[2-[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]piperidine-4-carbonyl]piperidin-4-yl]oxyethyl]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]piperidine-4-carbonyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (CID 163221805) 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]piperidine-4-carbonyl]piperidin-4-yl]oxyethyl]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]piperidine-4-carbonyl]piperidin-4-yl]oxyethyl]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]piperidine-4-carbonyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is Nc1ncc(-c2cnn(C3CCN(CCOC4CCN(C(=O)C5CCN(C6=CC(=O)N(C7CCC(=O)NC7=O)C6=O)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-[2-[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]piperidine-4-carbonyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?

The InChIKey is STCSEBULZWSDEE-MGHIMMLLSA-N. The full InChI is InChI=1S/C49H54FN11O9/c50-33-6-8-34(9-7-33)54-46(65)43(30-4-2-1-3-5-30)70-49(68)42-44(51)52-28-37(55-42)32-27-53-60(29-32)35-14-18-57(19-15-35)24-25-69-36-16-22-59(23-17-36)47(66)31-12-20-58(21-13-31)39-26-41(63)61(48(39)67)38-10-11-40(62)56-45(38)64/h1-9,26-29,31,35-36,38,43H,10-25H2,(H2,51,52)(H,54,65)(H,56,62,64)/t38?,43-/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]piperidine-4-carbonyl]piperidin-4-yl]oxyethyl]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]piperidine-4-carbonyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate has a molecular weight of 960.04 g/mol, XLogP of 3.01, 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-[2-[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]piperidine-4-carbonyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 163221805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).