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

C51H53FN12O8 — CID 163221734

IUPAC[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[2-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
SMILESNc1ncc(-c2cnn(C3CCN(CCCN4CCN(C(=O)Cc5cccc(NC6=CC(=O)N(C7CCC(=O)NC7=O)C6=O)c5)CC4)CC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C51H53FN12O8/c52-35-10-12-36(13-11-35)57-49(69)46(33-7-2-1-3-8-33)72-51(71)45-47(53)54-30-40(58-45)34-29-55-63(31-34)38-16-20-60(21-17-38)18-5-19-61-22-24-62(25-23-61)43(66)27-32-6-4-9-37(26-32)56-39-28-44(67)64(50(39)70)41-14-15-42(65)59-48(41)68/h1-4,6-13,26,28-31,38,41,46,56H,5,14-25,27H2,(H2,53,54)(H,57,69)(H,59,65,68)/t41?,46-/m1/s1
InChIKeyPNVIXXAVFFBTJS-ZKRDUGPRSA-N
MW981.06 g/mol
LogP3.48
Rot. Bonds16

About [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[2-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]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-[2-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (PubChem CID 163221734) has the molecular formula C51H53FN12O8 and a molecular weight of 981.06 g/mol. Its IUPAC name is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[2-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]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-[2-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
PubChem CID163221734
Molecular FormulaC51H53FN12O8
Molecular Weight981.06 g/mol
Exact Mass980.41
IUPAC Name[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[2-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
SMILESNc1ncc(-c2cnn(C3CCN(CCCN4CCN(C(=O)Cc5cccc(NC6=CC(=O)N(C7CCC(=O)NC7=O)C6=O)c5)CC4)CC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C51H53FN12O8/c52-35-10-12-36(13-11-35)57-49(69)46(33-7-2-1-3-8-33)72-51(71)45-47(53)54-30-40(58-45)34-29-55-63(31-34)38-16-20-60(21-17-38)18-5-19-61-22-24-62(25-23-61)43(66)27-32-6-4-9-37(26-32)56-39-28-44(67)64(50(39)70)41-14-15-42(65)59-48(41)68/h1-4,6-13,26,28-31,38,41,46,56H,5,14-25,27H2,(H2,53,54)(H,57,69)(H,59,65,68)/t41?,46-/m1/s1
InChIKeyPNVIXXAVFFBTJS-ZKRDUGPRSA-N
XLogP3.48
TPSA247.39 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.06
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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-[2-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]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-[2-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]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-[2-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (CID 163221734) is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[2-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]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-[2-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]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-[2-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is Nc1ncc(-c2cnn(C3CCN(CCCN4CCN(C(=O)Cc5cccc(NC6=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-[3-[4-[2-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?
The InChIKey is PNVIXXAVFFBTJS-ZKRDUGPRSA-N. The full InChI is InChI=1S/C51H53FN12O8/c52-35-10-12-36(13-11-35)57-49(69)46(33-7-2-1-3-8-33)72-51(71)45-47(53)54-30-40(58-45)34-29-55-63(31-34)38-16-20-60(21-17-38)18-5-19-61-22-24-62(25-23-61)43(66)27-32-6-4-9-37(26-32)56-39-28-44(67)64(50(39)70)41-14-15-42(65)59-48(41)68/h1-4,6-13,26,28-31,38,41,46,56H,5,14-25,27H2,(H2,53,54)(H,57,69)(H,59,65,68)/t41?,46-/m1/s1.
What are the key properties of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[2-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]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-[2-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate has a molecular weight of 981.06 g/mol, XLogP of 3.48, 16 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-[3-[4-[2-[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 163221734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).