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

C152H209N21O21S4 — CID 167664874

About 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

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 (PubChem CID 167664874) has the molecular formula C152H209N21O21S4 and a molecular weight of 2794.74 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167664874
• Molecular Formula: C152H209N21O21S4
• Molecular Weight: 2794.74 g/mol
• Exact Mass: 2792.48
• IUPAC Name: 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
• SMILES: C=C1CCC(N2C(=O)c3cccc(NCC(=O)NCCCCNCCOCCOCCOCCN4CCN(CC[C@H](CSc5ccccc5)Nc5ccc(S(=O)(=O)NC(=O)c6ccc(N7CCN(CC8=C(C9%10CC(CC)(C9)C%10)CC(C)(C)CC8)CC7)cc6)cc5C)CC4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(OCC(=O)NCCCCNCCOCCOCCOCCN4CCN(CC[C@H](CSc5ccccc5)Nc5ccc(S(=O)(=O)NC(=O)c6ccc(N7CCN(CC8=C(C9%10CC(CC)(C9)C%10)CC(C)(C)CC8)CC7)cc6)cc5C)CC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C76H105N11O10S2.C76H104N10O11S2/c1-6-75-52-76(53-75,54-75)64-48-74(4,5)27-25-58(64)50-85-36-38-86(39-37-85)60-20-18-57(19-21-60)70(89)82-99(93,94)62-22-23-65(55(2)47-62)81-59(51-98-61-13-8-7-9-14-61)26-31-83-32-34-84(35-33-83)40-42-96-44-46-97-45-43-95-41-30-77-28-10-11-29-78-68(88)49-79-66-16-12-15-63-69(66)73(92)87(72(63)91)67-24-17-56(3)80-71(67)90;1-6-75-52-76(53-75,54-75)64-48-74(4,5)27-25-58(64)49-84-36-38-85(39-37-84)60-20-18-57(19-21-60)70(88)81-99(92,93)62-22-23-65(55(2)47-62)80-59(51-98-61-13-8-7-9-14-61)26-31-82-32-34-83(35-33-82)40-42-95-44-46-96-45-43-94-41-30-77-28-10-11-29-78-68(87)50-97-67-16-12-15-63-69(67)73(91)86(72(63)90)66-24-17-56(3)79-71(66)89/h7-9,12-16,18-23,47,59,67,77,79,81H,3,6,10-11,17,24-46,48-54H2,1-2,4-5H3,(H,78,88)(H,80,90)(H,82,89);7-9,12-16,18-23,47,59,66,77,80H,3,6,10-11,17,24-46,48-54H2,1-2,4-5H3,(H,78,87)(H,79,89)(H,81,88)/t59-,67?,75?,76?;59-,66?,75?,76?/m11/s1
• InChIKey: SMEKMBJXOGVQCE-FMWAANBZSA-N
• XLogP: 17.85
• TPSA: 468.32 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 36
• Rotatable Bonds: 74
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2794.74
LogP ≤ 5	17.85
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	36

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=C1CCC(N2C(=O)c3cccc(NCC(=O)NCCCCNCCOCCOCCOCCN4CCN(CC[C@H](CSc5ccccc5)Nc5ccc(S(=O)(=O)NC(=O)c6ccc(N7CCN(CC8=C(C9%10CC(CC)(C9)C%10)CC(C)(C)CC8)CC7)cc6)cc5C)CC4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(OCC(=O)NCCCCNCCOCCOCCOCCN4CCN(CC[C@H](CSc5ccccc5)Nc5ccc(S(=O)(=O)NC(=O)c6ccc(N7CCN(CC8=C(C9%10CC(CC)(C9)C%10)CC(C)(C)CC8)CC7)cc6)cc5C)CC4)c3C2=O)C(=O)N1.

What is the InChIKey of 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?

The InChIKey is SMEKMBJXOGVQCE-FMWAANBZSA-N. The full InChI is InChI=1S/C76H105N11O10S2.C76H104N10O11S2/c1-6-75-52-76(53-75,54-75)64-48-74(4,5)27-25-58(64)50-85-36-38-86(39-37-85)60-20-18-57(19-21-60)70(89)82-99(93,94)62-22-23-65(55(2)47-62)81-59(51-98-61-13-8-7-9-14-61)26-31-83-32-34-84(35-33-83)40-42-96-44-46-97-45-43-95-41-30-77-28-10-11-29-78-68(88)49-79-66-16-12-15-63-69(66)73(92)87(72(63)91)67-24-17-56(3)80-71(67)90;1-6-75-52-76(53-75,54-75)64-48-74(4,5)27-25-58(64)49-84-36-38-85(39-37-84)60-20-18-57(19-21-60)70(88)81-99(92,93)62-22-23-65(55(2)47-62)80-59(51-98-61-13-8-7-9-14-61)26-31-82-32-34-83(35-33-82)40-42-95-44-46-96-45-43-94-41-30-77-28-10-11-29-78-68(87)50-97-67-16-12-15-63-69(67)73(91)86(72(63)90)66-24-17-56(3)79-71(66)89/h7-9,12-16,18-23,47,59,67,77,79,81H,3,6,10-11,17,24-46,48-54H2,1-2,4-5H3,(H,78,88)(H,80,90)(H,82,89);7-9,12-16,18-23,47,59,66,77,80H,3,6,10-11,17,24-46,48-54H2,1-2,4-5H3,(H,78,87)(H,79,89)(H,81,88)/t59-,67?,75?,76?;59-,66?,75?,76?/m11/s1.

What are the key properties of 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?

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 has a molecular weight of 2794.74 g/mol, XLogP of 17.85, 74 rotatable bonds, 11 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 167664874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).