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-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propoxy]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylbenzamide;4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-[4-[2-[2-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide

C143H187N19O21S4 — CID 167554992

About 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-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propoxy]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylbenzamide;4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-[4-[2-[2-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide

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-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propoxy]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylbenzamide;4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-[4-[2-[2-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide (PubChem CID 167554992) has the molecular formula C143H187N19O21S4 and a molecular weight of 2636.45 g/mol. Its IUPAC name is 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-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propoxy]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylbenzamide;4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-[4-[2-[2-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 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-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propoxy]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylbenzamide;4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-[4-[2-[2-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide
• PubChem CID: 167554992
• Molecular Formula: C143H187N19O21S4
• Molecular Weight: 2636.45 g/mol
• Exact Mass: 2634.30
• IUPAC Name: 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-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propoxy]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylbenzamide;4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-[4-[2-[2-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide
• SMILES: C=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOC4CCN(CC[C@H](CSc5ccccc5)Nc5ccc(S(=O)(=O)NC(=O)c6ccc(N7CCN(CC8=C(C9%10CC(C)(C9)C%10)CC(C)(C)CC8)CC7)cc6)cc5C)CC4)c3C2=O)C(=O)N1.Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(C56CC(C)(C5)C6)CC(C)(C)CC4)CC3)cc2)ccc1N[C@H](CCN1CCC(OCCCn2cc(COCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)CC1)CSc1ccccc1
• InChI: InChI=1S/C73H95N11O11S2.C70H92N8O10S2/c1-51-42-59(97(90,91)78-67(86)52-14-16-56(17-15-52)82-34-32-81(33-35-82)44-53-22-26-71(2,3)43-61(53)73-48-72(4,49-73)50-73)18-19-62(51)75-54(47-96-58-10-6-5-7-11-58)23-29-80-30-24-57(25-31-80)95-36-9-28-83-45-55(77-79-83)46-94-41-40-93-39-38-92-37-27-74-63-13-8-12-60-66(63)70(89)84(69(60)88)64-20-21-65(85)76-68(64)87;1-49-42-57(90(83,84)74-64(79)51-15-17-54(18-16-51)77-33-31-76(32-34-77)44-52-22-26-68(3,4)43-59(52)70-46-69(5,47-70)48-70)19-20-60(49)73-53(45-89-56-10-7-6-8-11-56)23-28-75-29-24-55(25-30-75)88-41-40-87-39-38-86-37-36-85-35-27-71-61-13-9-12-58-63(61)67(82)78(66(58)81)62-21-14-50(2)72-65(62)80/h5-8,10-19,42,45,54,57,64,74-75H,9,20-41,43-44,46-50H2,1-4H3,(H,78,86)(H,76,85,87);6-13,15-20,42,53,55,62,71,73H,2,14,21-41,43-48H2,1,3-5H3,(H,72,80)(H,74,79)/t54-,64?,72?,73?;53-,62?,69?,70?/m11/s1
• InChIKey: CWWJFZMNSGCYKP-DJPIWLQGSA-N
• XLogP: 19.05
• TPSA: 448.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 63
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2636.45
LogP ≤ 5	19.05
H-Bond Donors ≤ 5	8
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-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propoxy]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylbenzamide;4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-[4-[2-[2-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide?

The IUPAC name of 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-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propoxy]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylbenzamide;4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-[4-[2-[2-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide (CID 167554992) is 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-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propoxy]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylbenzamide;4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-[4-[2-[2-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide.

What is the SMILES notation for 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-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propoxy]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylbenzamide;4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-[4-[2-[2-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide?

The canonical SMILES for 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-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propoxy]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylbenzamide;4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-[4-[2-[2-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide is C=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOC4CCN(CC[C@H](CSc5ccccc5)Nc5ccc(S(=O)(=O)NC(=O)c6ccc(N7CCN(CC8=C(C9%10CC(C)(C9)C%10)CC(C)(C)CC8)CC7)cc6)cc5C)CC4)c3C2=O)C(=O)N1.Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(C56CC(C)(C5)C6)CC(C)(C)CC4)CC3)cc2)ccc1N[C@H](CCN1CCC(OCCCn2cc(COCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)CC1)CSc1ccccc1.

What is the InChIKey of 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-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propoxy]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylbenzamide;4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-[4-[2-[2-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide?

The InChIKey is CWWJFZMNSGCYKP-DJPIWLQGSA-N. The full InChI is InChI=1S/C73H95N11O11S2.C70H92N8O10S2/c1-51-42-59(97(90,91)78-67(86)52-14-16-56(17-15-52)82-34-32-81(33-35-82)44-53-22-26-71(2,3)43-61(53)73-48-72(4,49-73)50-73)18-19-62(51)75-54(47-96-58-10-6-5-7-11-58)23-29-80-30-24-57(25-31-80)95-36-9-28-83-45-55(77-79-83)46-94-41-40-93-39-38-92-37-27-74-63-13-8-12-60-66(63)70(89)84(69(60)88)64-20-21-65(85)76-68(64)87;1-49-42-57(90(83,84)74-64(79)51-15-17-54(18-16-51)77-33-31-76(32-34-77)44-52-22-26-68(3,4)43-59(52)70-46-69(5,47-70)48-70)19-20-60(49)73-53(45-89-56-10-7-6-8-11-56)23-28-75-29-24-55(25-30-75)88-41-40-87-39-38-86-37-36-85-35-27-71-61-13-9-12-58-63(61)67(82)78(66(58)81)62-21-14-50(2)72-65(62)80/h5-8,10-19,42,45,54,57,64,74-75H,9,20-41,43-44,46-50H2,1-4H3,(H,78,86)(H,76,85,87);6-13,15-20,42,53,55,62,71,73H,2,14,21-41,43-48H2,1,3-5H3,(H,72,80)(H,74,79)/t54-,64?,72?,73?;53-,62?,69?,70?/m11/s1.

What are the key properties of 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-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propoxy]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylbenzamide;4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-[4-[2-[2-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide?

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-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propoxy]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylbenzamide;4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-[4-[2-[2-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide has a molecular weight of 2636.45 g/mol, XLogP of 19.05, 63 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 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-[3-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propoxy]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylbenzamide;4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-[4-[2-[2-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide is sourced from PubChem (CID 167554992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).