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-[4-[4-[2-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide

C75H98N12O10S2 — CID 167686783

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-[4-[4-[2-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]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-[4-[4-[2-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide (PubChem CID 167686783) has the molecular formula C75H98N12O10S2 and a molecular weight of 1391.82 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-[4-[4-[2-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]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-[4-[4-[2-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide
• PubChem CID: 167686783
• Molecular Formula: C75H98N12O10S2
• Molecular Weight: 1391.82 g/mol
• Exact Mass: 1390.70
• 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-[4-[4-[2-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide
• SMILES: C=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCc4cn(CCCC(=O)N5CCN(CC[C@H](CSc6ccccc6)Nc6ccc(S(=O)(=O)NC(=O)c7ccc(N8CCN(CC9=C(C%10%11CC(CC)(C%10)C%11)CC(C)(C)CC9)CC8)cc7)cc6C)CC5)nn4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C75H98N12O10S2/c1-6-74-50-75(51-74,52-74)63-45-73(4,5)27-25-56(63)46-83-33-35-84(36-34-83)59-20-18-55(19-21-59)69(89)80-99(93,94)61-22-23-64(53(2)44-61)78-57(49-98-60-12-8-7-9-13-60)26-30-82-31-37-85(38-32-82)67(88)16-11-29-86-47-58(79-81-86)48-97-43-42-96-41-40-95-39-28-76-65-15-10-14-62-68(65)72(92)87(71(62)91)66-24-17-54(3)77-70(66)90/h7-10,12-15,18-23,44,47,57,66,76,78H,3,6,11,16-17,24-43,45-46,48-52H2,1-2,4-5H3,(H,77,90)(H,80,89)/t57-,66?,74?,75?/m1/s1
• InChIKey: QIMAWVBJINOIJS-HUGPIFEOSA-N
• XLogP: 9.55
• TPSA: 242.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 33
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1391.82
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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-[4-[4-[2-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]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-[4-[4-[2-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide (CID 167686783) 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-[4-[4-[2-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]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-[4-[4-[2-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]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-[4-[4-[2-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide is C=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCc4cn(CCCC(=O)N5CCN(CC[C@H](CSc6ccccc6)Nc6ccc(S(=O)(=O)NC(=O)c7ccc(N8CCN(CC9=C(C%10%11CC(CC)(C%10)C%11)CC(C)(C)CC9)CC8)cc7)cc6C)CC5)nn4)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-[4-[4-[2-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide?

The InChIKey is QIMAWVBJINOIJS-HUGPIFEOSA-N. The full InChI is InChI=1S/C75H98N12O10S2/c1-6-74-50-75(51-74,52-74)63-45-73(4,5)27-25-56(63)46-83-33-35-84(36-34-83)59-20-18-55(19-21-59)69(89)80-99(93,94)61-22-23-64(53(2)44-61)78-57(49-98-60-12-8-7-9-13-60)26-30-82-31-37-85(38-32-82)67(88)16-11-29-86-47-58(79-81-86)48-97-43-42-96-41-40-95-39-28-76-65-15-10-14-62-68(65)72(92)87(71(62)91)66-24-17-54(3)77-70(66)90/h7-10,12-15,18-23,44,47,57,66,76,78H,3,6,11,16-17,24-43,45-46,48-52H2,1-2,4-5H3,(H,77,90)(H,80,89)/t57-,66?,74?,75?/m1/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-[4-[4-[2-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]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-[4-[4-[2-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide has a molecular weight of 1391.82 g/mol, XLogP of 9.55, 33 rotatable bonds, 4 hydrogen bond donors, and 19 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-[4-[4-[2-[2-[2-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide is sourced from PubChem (CID 167686783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).