N-[4-[[(2R)-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide

C61H73F3N8O9S3 — CID 168776329

IUPACN-[4-[[(2R)-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide
SMILESCCC12CC(C3=C(CN4CCN(c5ccc(C(=O)NS(=O)(=O)c6ccc(N[C@H](CCN(C)CCCNc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)CSc7ccccc7)c(S(=O)(=O)C(F)(F)F)c6)cc5)CC4)CCC(C)(C)C3)(C1)C2
InChIInChI=1S/C61H73F3N8O9S3/c1-5-59-37-60(38-59,39-59)47-34-58(2,3)25-23-41(47)35-70-29-31-71(32-30-70)43-17-15-40(16-18-43)54(74)68-84(80,81)45-19-20-48(51(33-45)83(78,79)61(62,63)64)66-42(36-82-44-11-7-6-8-12-44)24-28-69(4)27-10-26-65-49-14-9-13-46-53(49)57(77)72(56(46)76)50-21-22-52(73)67-55(50)75/h6-9,11-20,33,42,50,65-66H,5,10,21-32,34-39H2,1-4H3,(H,68,74)(H,67,73,75)/t42-,50?,59?,60?/m1/s1
InChIKeyBQSLRJQCOHMRPV-PSYVINPLSA-N
MW1215.50 g/mol
LogP9.11
Rot. Bonds23

About N-[4-[[(2R)-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide

N-[4-[[(2R)-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide (PubChem CID 168776329) has the molecular formula C61H73F3N8O9S3 and a molecular weight of 1215.50 g/mol. Its IUPAC name is N-[4-[[(2R)-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-[4-[[(2R)-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide
PubChem CID168776329
Molecular FormulaC61H73F3N8O9S3
Molecular Weight1215.50 g/mol
Exact Mass1214.46
IUPAC NameN-[4-[[(2R)-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide
SMILESCCC12CC(C3=C(CN4CCN(c5ccc(C(=O)NS(=O)(=O)c6ccc(N[C@H](CCN(C)CCCNc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)CSc7ccccc7)c(S(=O)(=O)C(F)(F)F)c6)cc5)CC4)CCC(C)(C)C3)(C1)C2
InChIInChI=1S/C61H73F3N8O9S3/c1-5-59-37-60(38-59,39-59)47-34-58(2,3)25-23-41(47)35-70-29-31-71(32-30-70)43-17-15-40(16-18-43)54(74)68-84(80,81)45-19-20-48(51(33-45)83(78,79)61(62,63)64)66-42(36-82-44-11-7-6-8-12-44)24-28-69(4)27-10-26-65-49-14-9-13-46-53(49)57(77)72(56(46)76)50-21-22-52(73)67-55(50)75/h6-9,11-20,33,42,50,65-66H,5,10,21-32,34-39H2,1-4H3,(H,68,74)(H,67,73,75)/t42-,50?,59?,60?/m1/s1
InChIKeyBQSLRJQCOHMRPV-PSYVINPLSA-N
XLogP9.11
TPSA214.71 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001215.50
LogP ≤ 59.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[4-[[(2R)-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide with MolForge

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Related Compounds

4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 168776312
4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 168776370
4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 155229495
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 139331555
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-[3-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]propyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 162645239
N-[4-[[(2R)-4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 175900990
[1-[(3R)-3-[4-[[4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 167584151
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 139331535
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-[5-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 162644688
4-[4-[[2-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 166492222
4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-[4-[2-[2-[2-[2-[4-[[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]butylamino]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide;4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-[4-[2-[2-[2-[2-[4-[[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylamino]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide
CID 167664874
7-[4-[(3R)-3-[4-[[4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]-7-oxoheptanoic acid
CID 166520130

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R)-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide?
The IUPAC name of N-[4-[[(2R)-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide (CID 168776329) is N-[4-[[(2R)-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-[4-[[(2R)-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-[4-[[(2R)-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide is CCC12CC(C3=C(CN4CCN(c5ccc(C(=O)NS(=O)(=O)c6ccc(N[C@H](CCN(C)CCCNc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)CSc7ccccc7)c(S(=O)(=O)C(F)(F)F)c6)cc5)CC4)CCC(C)(C)C3)(C1)C2.
What is the InChIKey of N-[4-[[(2R)-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide?
The InChIKey is BQSLRJQCOHMRPV-PSYVINPLSA-N. The full InChI is InChI=1S/C61H73F3N8O9S3/c1-5-59-37-60(38-59,39-59)47-34-58(2,3)25-23-41(47)35-70-29-31-71(32-30-70)43-17-15-40(16-18-43)54(74)68-84(80,81)45-19-20-48(51(33-45)83(78,79)61(62,63)64)66-42(36-82-44-11-7-6-8-12-44)24-28-69(4)27-10-26-65-49-14-9-13-46-53(49)57(77)72(56(46)76)50-21-22-52(73)67-55(50)75/h6-9,11-20,33,42,50,65-66H,5,10,21-32,34-39H2,1-4H3,(H,68,74)(H,67,73,75)/t42-,50?,59?,60?/m1/s1.
What are the key properties of N-[4-[[(2R)-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide?
N-[4-[[(2R)-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide has a molecular weight of 1215.50 g/mol, XLogP of 9.11, 23 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2R)-4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 168776329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).