4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-2-hydroxybenzamide

C48H54N6O9S — CID 169433414

IUPAC4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-2-hydroxybenzamide
SMILESCc1cc(C)c(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)NCCC(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)c(O)c2)c(C)c1
InChIInChI=1S/C48H54N6O9S/c1-29-23-30(2)45(31(3)24-29)64(62,63)52(4)28-44(58)53(26-32-13-15-34(16-14-32)33-9-6-5-7-10-33)35-17-18-37(41(55)25-35)46(59)49-22-21-43(57)50-39-12-8-11-36-38(39)27-54(48(36)61)40-19-20-42(56)51-47(40)60/h8,11-18,23-25,33,40,55H,5-7,9-10,19-22,26-28H2,1-4H3,(H,49,59)(H,50,57)(H,51,56,60)
InChIKeyOWIBDNIJOFJPHI-UHFFFAOYSA-N
MW891.06 g/mol
LogP5.74
Rot. Bonds14

About 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-2-hydroxybenzamide

4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-2-hydroxybenzamide (PubChem CID 169433414) has the molecular formula C48H54N6O9S and a molecular weight of 891.06 g/mol. Its IUPAC name is 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-2-hydroxybenzamide.

Molecular Properties

Compound Name4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-2-hydroxybenzamide
PubChem CID169433414
Molecular FormulaC48H54N6O9S
Molecular Weight891.06 g/mol
Exact Mass890.37
IUPAC Name4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-2-hydroxybenzamide
SMILESCc1cc(C)c(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)NCCC(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)c(O)c2)c(C)c1
InChIInChI=1S/C48H54N6O9S/c1-29-23-30(2)45(31(3)24-29)64(62,63)52(4)28-44(58)53(26-32-13-15-34(16-14-32)33-9-6-5-7-10-33)35-17-18-37(41(55)25-35)46(59)49-22-21-43(57)50-39-12-8-11-36-38(39)27-54(48(36)61)40-19-20-42(56)51-47(40)60/h8,11-18,23-25,33,40,55H,5-7,9-10,19-22,26-28H2,1-4H3,(H,49,59)(H,50,57)(H,51,56,60)
InChIKeyOWIBDNIJOFJPHI-UHFFFAOYSA-N
XLogP5.74
TPSA202.60 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.06
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-2-hydroxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-2-hydroxybenzamide?
The IUPAC name of 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-2-hydroxybenzamide (CID 169433414) is 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-2-hydroxybenzamide.
What is the SMILES notation for 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-2-hydroxybenzamide?
The canonical SMILES for 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-2-hydroxybenzamide is Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)NCCC(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)c(O)c2)c(C)c1.
What is the InChIKey of 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-2-hydroxybenzamide?
The InChIKey is OWIBDNIJOFJPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N6O9S/c1-29-23-30(2)45(31(3)24-29)64(62,63)52(4)28-44(58)53(26-32-13-15-34(16-14-32)33-9-6-5-7-10-33)35-17-18-37(41(55)25-35)46(59)49-22-21-43(57)50-39-12-8-11-36-38(39)27-54(48(36)61)40-19-20-42(56)51-47(40)60/h8,11-18,23-25,33,40,55H,5-7,9-10,19-22,26-28H2,1-4H3,(H,49,59)(H,50,57)(H,51,56,60).
What are the key properties of 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-2-hydroxybenzamide?
4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-2-hydroxybenzamide has a molecular weight of 891.06 g/mol, XLogP of 5.74, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclohexylphenyl)methyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-3-oxopropyl]-2-hydroxybenzamide is sourced from PubChem (CID 169433414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).