[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate

C52H58FN11O7 — CID 163221824

IUPAC[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
SMILESNc1ncc(-c2cnn(C3CCN(CC4CCN(CC5CCN(C(=O)c6cccc(C(=O)NC7CCC(=O)NC7=O)c6)CC5)CC4)CC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C52H58FN11O7/c53-39-9-11-40(12-10-39)57-50(68)46(35-5-2-1-3-6-35)71-52(70)45-47(54)55-29-43(58-45)38-28-56-64(32-38)41-19-23-62(24-20-41)30-33-15-21-61(22-16-33)31-34-17-25-63(26-18-34)51(69)37-8-4-7-36(27-37)48(66)59-42-13-14-44(65)60-49(42)67/h1-12,27-29,32-34,41-42,46H,13-26,30-31H2,(H2,54,55)(H,57,68)(H,59,66)(H,60,65,67)/t42?,46-/m1/s1
InChIKeyVMYXAFAHGSCLBT-WVCLGKMDSA-N
MW968.10 g/mol
LogP5.03
Rot. Bonds14

About [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]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-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (PubChem CID 163221824) has the molecular formula C52H58FN11O7 and a molecular weight of 968.10 g/mol. Its IUPAC name is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]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-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
PubChem CID163221824
Molecular FormulaC52H58FN11O7
Molecular Weight968.10 g/mol
Exact Mass967.45
IUPAC Name[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
SMILESNc1ncc(-c2cnn(C3CCN(CC4CCN(CC5CCN(C(=O)c6cccc(C(=O)NC7CCC(=O)NC7=O)c6)CC5)CC4)CC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C52H58FN11O7/c53-39-9-11-40(12-10-39)57-50(68)46(35-5-2-1-3-6-35)71-52(70)45-47(54)55-29-43(58-45)38-28-56-64(32-38)41-19-23-62(24-20-41)30-33-15-21-61(22-16-33)31-34-17-25-63(26-18-34)51(69)37-8-4-7-36(27-37)48(66)59-42-13-14-44(65)60-49(42)67/h1-12,27-29,32-34,41-42,46H,13-26,30-31H2,(H2,54,55)(H,57,68)(H,59,66)(H,60,65,67)/t42?,46-/m1/s1
InChIKeyVMYXAFAHGSCLBT-WVCLGKMDSA-N
XLogP5.03
TPSA227.08 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500968.10
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]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-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (CID 163221824) is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]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-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]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-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]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)c6cccc(C(=O)NC7CCC(=O)NC7=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-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?
The InChIKey is VMYXAFAHGSCLBT-WVCLGKMDSA-N. The full InChI is InChI=1S/C52H58FN11O7/c53-39-9-11-40(12-10-39)57-50(68)46(35-5-2-1-3-6-35)71-52(70)45-47(54)55-29-43(58-45)38-28-56-64(32-38)41-19-23-62(24-20-41)30-33-15-21-61(22-16-33)31-34-17-25-63(26-18-34)51(69)37-8-4-7-36(27-37)48(66)59-42-13-14-44(65)60-49(42)67/h1-12,27-29,32-34,41-42,46H,13-26,30-31H2,(H2,54,55)(H,57,68)(H,59,66)(H,60,65,67)/t42?,46-/m1/s1.
What are the key properties of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]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-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate has a molecular weight of 968.10 g/mol, XLogP of 5.03, 14 rotatable bonds, 4 hydrogen bond donors, and 14 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-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 163221824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).