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

C48H57N11O10S — CID 134511257

IUPAC4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-4-oxobutanamide
SMILESCc1cnc(Nc2ccc(N3CCN(C(=O)CCC(=O)NCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C48H57N11O10S/c1-30-28-51-47(55-43(30)52-32-9-7-10-34(27-32)70(67,68)56-48(2,3)4)53-31-13-15-33(16-14-31)57-23-25-58(26-24-57)41(63)20-19-38(60)49-21-5-6-22-50-40(62)29-69-37-12-8-11-35-42(37)46(66)59(45(35)65)36-17-18-39(61)54-44(36)64/h7-16,27-28,36,56H,5-6,17-26,29H2,1-4H3,(H,49,60)(H,50,62)(H,54,61,64)(H2,51,52,53,55)
InChIKeyWKDBDNHSQBLSIF-UHFFFAOYSA-N
MW980.12 g/mol
LogP3.27
Rot. Bonds19

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

4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-4-oxobutanamide (PubChem CID 134511257) has the molecular formula C48H57N11O10S and a molecular weight of 980.12 g/mol. Its IUPAC name is 4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-4-oxobutanamide
PubChem CID134511257
Molecular FormulaC48H57N11O10S
Molecular Weight980.12 g/mol
Exact Mass979.40
IUPAC Name4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-4-oxobutanamide
SMILESCc1cnc(Nc2ccc(N3CCN(C(=O)CCC(=O)NCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C48H57N11O10S/c1-30-28-51-47(55-43(30)52-32-9-7-10-34(27-32)70(67,68)56-48(2,3)4)53-31-13-15-33(16-14-31)57-23-25-58(26-24-57)41(63)20-19-38(60)49-21-5-6-22-50-40(62)29-69-37-12-8-11-35-42(37)46(66)59(45(35)65)36-17-18-39(61)54-44(36)64/h7-16,27-28,36,56H,5-6,17-26,29H2,1-4H3,(H,49,60)(H,50,62)(H,54,61,64)(H2,51,52,53,55)
InChIKeyWKDBDNHSQBLSIF-UHFFFAOYSA-N
XLogP3.27
TPSA270.54 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500980.12
LogP ≤ 53.27
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-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-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-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-4-oxobutanamide?
The IUPAC name of 4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-4-oxobutanamide (CID 134511257) is 4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-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-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-4-oxobutanamide?
The canonical SMILES for 4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-4-oxobutanamide is Cc1cnc(Nc2ccc(N3CCN(C(=O)CCC(=O)NCCCCNC(=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-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-4-oxobutanamide?
The InChIKey is WKDBDNHSQBLSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57N11O10S/c1-30-28-51-47(55-43(30)52-32-9-7-10-34(27-32)70(67,68)56-48(2,3)4)53-31-13-15-33(16-14-31)57-23-25-58(26-24-57)41(63)20-19-38(60)49-21-5-6-22-50-40(62)29-69-37-12-8-11-35-42(37)46(66)59(45(35)65)36-17-18-39(61)54-44(36)64/h7-16,27-28,36,56H,5-6,17-26,29H2,1-4H3,(H,49,60)(H,50,62)(H,54,61,64)(H2,51,52,53,55).
What are the key properties of 4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-4-oxobutanamide?
4-[4-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-4-oxobutanamide has a molecular weight of 980.12 g/mol, XLogP of 3.27, 19 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-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-4-oxobutanamide is sourced from PubChem (CID 134511257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).