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

C66H80F3N9O10S3 — CID 168776370

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-[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

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 (PubChem CID 168776370) has the molecular formula C66H80F3N9O10S3 and a molecular weight of 1312.61 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-[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.

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-[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
• PubChem CID: 168776370
• Molecular Formula: C66H80F3N9O10S3
• Molecular Weight: 1312.61 g/mol
• Exact Mass: 1311.51
• 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-[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
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCC(NC(=O)CCCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)=C(C23CC(C)(C2)C3)C1
• InChI: InChI=1S/C66H80F3N9O10S3/c1-63(2)27-23-44(51(37-63)65-40-64(3,41-65)42-65)38-76-32-34-77(35-33-76)47-17-15-43(16-18-47)59(81)74-91(87,88)49-19-20-52(55(36-49)90(85,86)66(67,68)69)71-46(39-89-48-10-5-4-6-11-48)26-31-75-29-24-45(25-30-75)72-56(79)14-7-8-28-70-53-13-9-12-50-58(53)62(84)78(61(50)83)54-21-22-57(80)73-60(54)82/h4-6,9-13,15-20,36,45-46,54,70-71H,7-8,14,21-35,37-42H2,1-3H3,(H,72,79)(H,74,81)(H,73,80,82)/t46-,54?,64?,65?/m1/s1
• InChIKey: HIIOVPPSLYVRTN-YJAVTLBJSA-N
• XLogP: 9.14
• TPSA: 243.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1312.61
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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-[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?

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-[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) 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-[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.

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-[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?

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-[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 is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCC(NC(=O)CCCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)=C(C23CC(C)(C2)C3)C1.

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-[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?

The InChIKey is HIIOVPPSLYVRTN-YJAVTLBJSA-N. The full InChI is InChI=1S/C66H80F3N9O10S3/c1-63(2)27-23-44(51(37-63)65-40-64(3,41-65)42-65)38-76-32-34-77(35-33-76)47-17-15-43(16-18-47)59(81)74-91(87,88)49-19-20-52(55(36-49)90(85,86)66(67,68)69)71-46(39-89-48-10-5-4-6-11-48)26-31-75-29-24-45(25-30-75)72-56(79)14-7-8-28-70-53-13-9-12-50-58(53)62(84)78(61(50)83)54-21-22-57(80)73-60(54)82/h4-6,9-13,15-20,36,45-46,54,70-71H,7-8,14,21-35,37-42H2,1-3H3,(H,72,79)(H,74,81)(H,73,80,82)/t46-,54?,64?,65?/m1/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-[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?

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 has a molecular weight of 1312.61 g/mol, XLogP of 9.14, 24 rotatable bonds, 5 hydrogen bond donors, and 16 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-[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 is sourced from PubChem (CID 168776370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).