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

C53H60FN13O7 — CID 163221843

IUPAC[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidine-4-carbonyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCC(C(=O)N4CCN(CCCN5CCC(n6cc(-c7cnc(N)c(C(=O)O[C@@H](C(=O)Nc8ccc(F)cc8)c8ccccc8)n7)cn6)CC5)CC4)CC3)cc21
InChIInChI=1S/C53H60FN13O7/c1-61-44-30-40(12-13-42(44)67(53(61)73)43-14-15-45(68)60-49(43)69)64-24-16-35(17-25-64)51(71)65-28-26-63(27-29-65)21-5-20-62-22-18-39(19-23-62)66-33-36(31-57-66)41-32-56-48(55)46(59-41)52(72)74-47(34-6-3-2-4-7-34)50(70)58-38-10-8-37(54)9-11-38/h2-4,6-13,30-33,35,39,43,47H,5,14-29H2,1H3,(H2,55,56)(H,58,70)(H,60,68,69)/t43?,47-/m1/s1
InChIKeyOCWGMRUKPDQTKY-MNZDJOSWSA-N
MW1010.14 g/mol
LogP4.32
Rot. Bonds14

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

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidine-4-carbonyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (PubChem CID 163221843) has the molecular formula C53H60FN13O7 and a molecular weight of 1010.14 g/mol. Its IUPAC name is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidine-4-carbonyl]piperazin-1-yl]propyl]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-[3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidine-4-carbonyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
PubChem CID163221843
Molecular FormulaC53H60FN13O7
Molecular Weight1010.14 g/mol
Exact Mass1009.47
IUPAC Name[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidine-4-carbonyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCC(C(=O)N4CCN(CCCN5CCC(n6cc(-c7cnc(N)c(C(=O)O[C@@H](C(=O)Nc8ccc(F)cc8)c8ccccc8)n7)cn6)CC5)CC4)CC3)cc21
InChIInChI=1S/C53H60FN13O7/c1-61-44-30-40(12-13-42(44)67(53(61)73)43-14-15-45(68)60-49(43)69)64-24-16-35(17-25-64)51(71)65-28-26-63(27-29-65)21-5-20-62-22-18-39(19-23-62)66-33-36(31-57-66)41-32-56-48(55)46(59-41)52(72)74-47(34-6-3-2-4-7-34)50(70)58-38-10-8-37(54)9-11-38/h2-4,6-13,30-33,35,39,43,47H,5,14-29H2,1H3,(H2,55,56)(H,58,70)(H,60,68,69)/t43?,47-/m1/s1
InChIKeyOCWGMRUKPDQTKY-MNZDJOSWSA-N
XLogP4.32
TPSA228.15 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001010.14
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

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-[3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidine-4-carbonyl]piperazin-1-yl]propyl]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-[3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidine-4-carbonyl]piperazin-1-yl]propyl]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-[3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidine-4-carbonyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (CID 163221843) is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidine-4-carbonyl]piperazin-1-yl]propyl]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-[3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidine-4-carbonyl]piperazin-1-yl]propyl]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-[3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidine-4-carbonyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCC(C(=O)N4CCN(CCCN5CCC(n6cc(-c7cnc(N)c(C(=O)O[C@@H](C(=O)Nc8ccc(F)cc8)c8ccccc8)n7)cn6)CC5)CC4)CC3)cc21.
What is the InChIKey of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidine-4-carbonyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?
The InChIKey is OCWGMRUKPDQTKY-MNZDJOSWSA-N. The full InChI is InChI=1S/C53H60FN13O7/c1-61-44-30-40(12-13-42(44)67(53(61)73)43-14-15-45(68)60-49(43)69)64-24-16-35(17-25-64)51(71)65-28-26-63(27-29-65)21-5-20-62-22-18-39(19-23-62)66-33-36(31-57-66)41-32-56-48(55)46(59-41)52(72)74-47(34-6-3-2-4-7-34)50(70)58-38-10-8-37(54)9-11-38/h2-4,6-13,30-33,35,39,43,47H,5,14-29H2,1H3,(H2,55,56)(H,58,70)(H,60,68,69)/t43?,47-/m1/s1.
What are the key properties of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidine-4-carbonyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidine-4-carbonyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate has a molecular weight of 1010.14 g/mol, XLogP of 4.32, 14 rotatable bonds, 3 hydrogen bond donors, and 17 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-[3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidine-4-carbonyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 163221843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).