N-[7-[1-benzyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]-4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutanamide

C51H58N8O8S — CID 166132880

About N-[7-[1-benzyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]-4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutanamide

N-[7-[1-benzyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]-4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutanamide (PubChem CID 166132880) has the molecular formula C51H58N8O8S and a molecular weight of 943.14 g/mol. Its IUPAC name is N-[7-[1-benzyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]-4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutanamide.

Molecular Properties

• Compound Name: N-[7-[1-benzyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]-4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutanamide
• PubChem CID: 166132880
• Molecular Formula: C51H58N8O8S
• Molecular Weight: 943.14 g/mol
• Exact Mass: 942.41
• IUPAC Name: N-[7-[1-benzyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]-4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutanamide
• SMILES: Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)nc(CCCCCCCNC(=O)CCC(=O)N2CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC2)n3Cc2ccccc2)c(C)c1
• InChI: InChI=1S/C51H58N8O8S/c1-33-28-34(2)48(35(3)29-33)68(66,67)55-37-15-18-42-41(30-37)53-44(58(42)32-36-12-8-7-9-13-36)14-10-5-4-6-11-23-52-45(60)21-22-47(62)57-26-24-56(25-27-57)38-16-17-39-40(31-38)51(65)59(50(39)64)43-19-20-46(61)54-49(43)63/h7-9,12-13,15-18,28-31,43,55H,4-6,10-11,14,19-27,32H2,1-3H3,(H,52,60)(H,54,61,63)
• InChIKey: VDKDDULEPVPXHO-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 200.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.14
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-[1-benzyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]-4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutanamide?

The IUPAC name of N-[7-[1-benzyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]-4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutanamide (CID 166132880) is N-[7-[1-benzyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]-4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutanamide.

What is the SMILES notation for N-[7-[1-benzyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]-4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutanamide?

The canonical SMILES for N-[7-[1-benzyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]-4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutanamide is Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)nc(CCCCCCCNC(=O)CCC(=O)N2CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC2)n3Cc2ccccc2)c(C)c1.

What is the InChIKey of N-[7-[1-benzyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]-4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutanamide?

The InChIKey is VDKDDULEPVPXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H58N8O8S/c1-33-28-34(2)48(35(3)29-33)68(66,67)55-37-15-18-42-41(30-37)53-44(58(42)32-36-12-8-7-9-13-36)14-10-5-4-6-11-23-52-45(60)21-22-47(62)57-26-24-56(25-27-57)38-16-17-39-40(31-38)51(65)59(50(39)64)43-19-20-46(61)54-49(43)63/h7-9,12-13,15-18,28-31,43,55H,4-6,10-11,14,19-27,32H2,1-3H3,(H,52,60)(H,54,61,63).

What are the key properties of N-[7-[1-benzyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]-4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutanamide?

N-[7-[1-benzyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]-4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutanamide has a molecular weight of 943.14 g/mol, XLogP of 5.95, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[1-benzyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]-4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 166132880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).