4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-oxobutanamide

C52H65N11O10S — CID 126554277

IUPAC4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-oxobutanamide
SMILESCc1cnc(Nc2ccc(N3CCN(C(=O)CCC(=O)NCCCCCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C52H65N11O10S/c1-34-32-55-51(59-47(34)56-36-13-11-14-38(31-36)74(71,72)60-52(2,3)4)57-35-17-19-37(20-18-35)61-27-29-62(30-28-61)45(67)24-23-42(64)53-25-9-7-5-6-8-10-26-54-44(66)33-73-41-16-12-15-39-46(41)50(70)63(49(39)69)40-21-22-43(65)58-48(40)68/h11-20,31-32,40,60H,5-10,21-30,33H2,1-4H3,(H,53,64)(H,54,66)(H,58,65,68)(H2,55,56,57,59)
InChIKeyOZWDLDLXMINLEV-UHFFFAOYSA-N
MW1036.23 g/mol
LogP4.83
Rot. Bonds23

About 4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-oxobutanamide

4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-oxobutanamide (PubChem CID 126554277) has the molecular formula C52H65N11O10S and a molecular weight of 1036.23 g/mol. Its IUPAC name is 4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-oxobutanamide
PubChem CID126554277
Molecular FormulaC52H65N11O10S
Molecular Weight1036.23 g/mol
Exact Mass1035.46
IUPAC Name4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-oxobutanamide
SMILESCc1cnc(Nc2ccc(N3CCN(C(=O)CCC(=O)NCCCCCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C52H65N11O10S/c1-34-32-55-51(59-47(34)56-36-13-11-14-38(31-36)74(71,72)60-52(2,3)4)57-35-17-19-37(20-18-35)61-27-29-62(30-28-61)45(67)24-23-42(64)53-25-9-7-5-6-8-10-26-54-44(66)33-73-41-16-12-15-39-46(41)50(70)63(49(39)69)40-21-22-43(65)58-48(40)68/h11-20,31-32,40,60H,5-10,21-30,33H2,1-4H3,(H,53,64)(H,54,66)(H,58,65,68)(H2,55,56,57,59)
InChIKeyOZWDLDLXMINLEV-UHFFFAOYSA-N
XLogP4.83
TPSA270.54 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001036.23
LogP ≤ 54.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-oxobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-oxobutanamide?
The IUPAC name of 4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-oxobutanamide (CID 126554277) is 4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-oxobutanamide.
What is the SMILES notation for 4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-oxobutanamide?
The canonical SMILES for 4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-oxobutanamide is Cc1cnc(Nc2ccc(N3CCN(C(=O)CCC(=O)NCCCCCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of 4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-oxobutanamide?
The InChIKey is OZWDLDLXMINLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H65N11O10S/c1-34-32-55-51(59-47(34)56-36-13-11-14-38(31-36)74(71,72)60-52(2,3)4)57-35-17-19-37(20-18-35)61-27-29-62(30-28-61)45(67)24-23-42(64)53-25-9-7-5-6-8-10-26-54-44(66)33-73-41-16-12-15-39-46(41)50(70)63(49(39)69)40-21-22-43(65)58-48(40)68/h11-20,31-32,40,60H,5-10,21-30,33H2,1-4H3,(H,53,64)(H,54,66)(H,58,65,68)(H2,55,56,57,59).
What are the key properties of 4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-oxobutanamide?
4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-oxobutanamide has a molecular weight of 1036.23 g/mol, XLogP of 4.83, 23 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[8-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]octyl]-4-oxobutanamide is sourced from PubChem (CID 126554277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).