4-[4-[[(5R)-2-(4-chlorophenyl)-5-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1H-benzimidazol-5-yl]piperazin-1-yl]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide

C63H75ClN10O7S2 — CID 177140544

About 4-[4-[[(5R)-2-(4-chlorophenyl)-5-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1H-benzimidazol-5-yl]piperazin-1-yl]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide

4-[4-[[(5R)-2-(4-chlorophenyl)-5-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1H-benzimidazol-5-yl]piperazin-1-yl]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide (PubChem CID 177140544) has the molecular formula C63H75ClN10O7S2 and a molecular weight of 1183.94 g/mol. Its IUPAC name is 4-[4-[[(5R)-2-(4-chlorophenyl)-5-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1H-benzimidazol-5-yl]piperazin-1-yl]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[(5R)-2-(4-chlorophenyl)-5-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1H-benzimidazol-5-yl]piperazin-1-yl]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide
• PubChem CID: 177140544
• Molecular Formula: C63H75ClN10O7S2
• Molecular Weight: 1183.94 g/mol
• Exact Mass: 1182.50
• IUPAC Name: 4-[4-[[(5R)-2-(4-chlorophenyl)-5-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1H-benzimidazol-5-yl]piperazin-1-yl]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide
• SMILES: C[C@@]1(CN2CCN(c3ccc4[nH]c(=O)n(C5CCC(=O)NC5=O)c4c3)CC2)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCCOCC5)CSc5ccccc5)cc4)cc3)CC2)C1
• InChI: InChI=1S/C63H75ClN10O7S2/c1-63(44-71-31-35-73(36-32-71)52-18-21-56-58(40-52)74(62(78)66-56)57-22-23-59(75)67-61(57)77)26-24-55(45-8-12-48(64)13-9-45)47(41-63)42-70-29-33-72(34-30-70)51-16-10-46(11-17-51)60(76)68-83(79,80)54-19-14-49(15-20-54)65-50(43-82-53-6-3-2-4-7-53)25-28-69-27-5-38-81-39-37-69/h2-4,6-21,40,50,57,65H,5,22-39,41-44H2,1H3,(H,66,78)(H,68,76)(H,67,75,77)/t50-,57?,63-/m1/s1
• InChIKey: TXAWCLYYTRUBOB-UQQLTXMCSA-N
• XLogP: 8.35
• TPSA: 184.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1183.94
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(5R)-2-(4-chlorophenyl)-5-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1H-benzimidazol-5-yl]piperazin-1-yl]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[(5R)-2-(4-chlorophenyl)-5-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1H-benzimidazol-5-yl]piperazin-1-yl]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide (CID 177140544) is 4-[4-[[(5R)-2-(4-chlorophenyl)-5-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1H-benzimidazol-5-yl]piperazin-1-yl]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[(5R)-2-(4-chlorophenyl)-5-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1H-benzimidazol-5-yl]piperazin-1-yl]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[(5R)-2-(4-chlorophenyl)-5-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1H-benzimidazol-5-yl]piperazin-1-yl]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide is C[C@@]1(CN2CCN(c3ccc4[nH]c(=O)n(C5CCC(=O)NC5=O)c4c3)CC2)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCCOCC5)CSc5ccccc5)cc4)cc3)CC2)C1.

What is the InChIKey of 4-[4-[[(5R)-2-(4-chlorophenyl)-5-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1H-benzimidazol-5-yl]piperazin-1-yl]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide?

The InChIKey is TXAWCLYYTRUBOB-UQQLTXMCSA-N. The full InChI is InChI=1S/C63H75ClN10O7S2/c1-63(44-71-31-35-73(36-32-71)52-18-21-56-58(40-52)74(62(78)66-56)57-22-23-59(75)67-61(57)77)26-24-55(45-8-12-48(64)13-9-45)47(41-63)42-70-29-33-72(34-30-70)51-16-10-46(11-17-51)60(76)68-83(79,80)54-19-14-49(15-20-54)65-50(43-82-53-6-3-2-4-7-53)25-28-69-27-5-38-81-39-37-69/h2-4,6-21,40,50,57,65H,5,22-39,41-44H2,1H3,(H,66,78)(H,68,76)(H,67,75,77)/t50-,57?,63-/m1/s1.

What are the key properties of 4-[4-[[(5R)-2-(4-chlorophenyl)-5-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1H-benzimidazol-5-yl]piperazin-1-yl]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide?

4-[4-[[(5R)-2-(4-chlorophenyl)-5-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1H-benzimidazol-5-yl]piperazin-1-yl]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide has a molecular weight of 1183.94 g/mol, XLogP of 8.35, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(5R)-2-(4-chlorophenyl)-5-[[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1H-benzimidazol-5-yl]piperazin-1-yl]methyl]-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide is sourced from PubChem (CID 177140544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).