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

C52H62N8O8S — CID 166132899

IUPACN-[7-[1-benzyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]-5-[4-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-5-oxopentanamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)nc(CCCCCCCNC(=O)CCCC(=O)N2CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4O)C5=O)CC2)n3Cc2ccccc2)c(C)c1
InChIInChI=1S/C52H62N8O8S/c1-34-29-35(2)49(36(3)30-34)69(67,68)56-38-18-21-43-42(31-38)54-45(59(43)33-37-13-8-7-9-14-37)15-10-5-4-6-11-24-53-46(61)16-12-17-48(63)58-27-25-57(26-28-58)39-19-20-40-41(32-39)52(66)60(51(40)65)44-22-23-47(62)55-50(44)64/h7-9,13-14,18-21,29-32,44,50,56,64H,4-6,10-12,15-17,22-28,33H2,1-3H3,(H,53,61)(H,55,62)
InChIKeyDCAOKBOHCUDANF-UHFFFAOYSA-N
MW959.18 g/mol
LogP6.13
Rot. Bonds19

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

N-[7-[1-benzyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]-5-[4-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-5-oxopentanamide (PubChem CID 166132899) has the molecular formula C52H62N8O8S and a molecular weight of 959.18 g/mol. Its IUPAC name is N-[7-[1-benzyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]-5-[4-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-5-oxopentanamide.

Molecular Properties

Compound NameN-[7-[1-benzyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]-5-[4-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-5-oxopentanamide
PubChem CID166132899
Molecular FormulaC52H62N8O8S
Molecular Weight959.18 g/mol
Exact Mass958.44
IUPAC NameN-[7-[1-benzyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]-5-[4-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-5-oxopentanamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)nc(CCCCCCCNC(=O)CCCC(=O)N2CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4O)C5=O)CC2)n3Cc2ccccc2)c(C)c1
InChIInChI=1S/C52H62N8O8S/c1-34-29-35(2)49(36(3)30-34)69(67,68)56-38-18-21-43-42(31-38)54-45(59(43)33-37-13-8-7-9-14-37)15-10-5-4-6-11-24-53-46(61)16-12-17-48(63)58-27-25-57(26-28-58)39-19-20-40-41(32-39)52(66)60(51(40)65)44-22-23-47(62)55-50(44)64/h7-9,13-14,18-21,29-32,44,50,56,64H,4-6,10-12,15-17,22-28,33H2,1-3H3,(H,53,61)(H,55,62)
InChIKeyDCAOKBOHCUDANF-UHFFFAOYSA-N
XLogP6.13
TPSA203.35 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.18
LogP ≤ 56.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[7-[1-benzyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]-5-[4-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-5-oxopentanamide with MolForge

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Related Compounds

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
5-[[6-[4-(2-chlorophenyl)piperidin-1-yl]-6-oxohexyl]amino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione
CID 166993431
2-(4-phenylphenyl)-N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]acetamide
CID 16994316
2-(2-hydroxy-6-oxopiperidin-3-yl)-5-[[5-oxo-5-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]pentyl]amino]isoindole-1,3-dione
CID 166995042
N-[5-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide
CID 16992530
N-[5-(1-benzylbenzimidazol-2-yl)pentyl]-2-(4-phenylphenyl)acetamide
CID 16994310
N-[5-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide
CID 16993340
N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]cyclohexanecarboxamide
CID 16988970
N-[5-[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide
CID 16993357
N-[5-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]pentyl]butanamide
CID 16988157
5-[[6-[4-[(2S)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]propan-2-yl]piperazin-1-yl]-6-oxohexyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 167551359
(E)-N-[5-(1-benzylbenzimidazol-2-yl)pentyl]but-2-enamide
CID 16992042

Frequently Asked Questions

What is the IUPAC name of N-[7-[1-benzyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]-5-[4-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-5-oxopentanamide?
The IUPAC name of N-[7-[1-benzyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]-5-[4-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-5-oxopentanamide (CID 166132899) is N-[7-[1-benzyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]-5-[4-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-5-oxopentanamide.
What is the SMILES notation for N-[7-[1-benzyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]-5-[4-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-5-oxopentanamide?
The canonical SMILES for N-[7-[1-benzyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]-5-[4-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-5-oxopentanamide is Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)nc(CCCCCCCNC(=O)CCCC(=O)N2CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4O)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]-5-[4-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-5-oxopentanamide?
The InChIKey is DCAOKBOHCUDANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H62N8O8S/c1-34-29-35(2)49(36(3)30-34)69(67,68)56-38-18-21-43-42(31-38)54-45(59(43)33-37-13-8-7-9-14-37)15-10-5-4-6-11-24-53-46(61)16-12-17-48(63)58-27-25-57(26-28-58)39-19-20-40-41(32-39)52(66)60(51(40)65)44-22-23-47(62)55-50(44)64/h7-9,13-14,18-21,29-32,44,50,56,64H,4-6,10-12,15-17,22-28,33H2,1-3H3,(H,53,61)(H,55,62).
What are the key properties of N-[7-[1-benzyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]-5-[4-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-5-oxopentanamide?
N-[7-[1-benzyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]-5-[4-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-5-oxopentanamide has a molecular weight of 959.18 g/mol, XLogP of 6.13, 19 rotatable bonds, 4 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]-5-[4-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-5-oxopentanamide is sourced from PubChem (CID 166132899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).