tert-butyl N-[2-[N-[(4-cyclohexylphenyl)methyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylcarbamoyl]-3-hydroxyanilino]-2-oxoethyl]-N-(4-methylphenyl)sulfonylcarbamate

C49H53N5O12S — CID 169252473

IUPACtert-butyl N-[2-[N-[(4-cyclohexylphenyl)methyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylcarbamoyl]-3-hydroxyanilino]-2-oxoethyl]-N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)NCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c(O)c2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C49H53N5O12S/c1-30-13-20-35(21-14-30)67(63,64)53(48(62)66-49(2,3)4)29-42(57)52(28-31-15-17-33(18-16-31)32-9-6-5-7-10-32)34-19-22-36(39(55)27-34)44(58)50-25-26-65-40-12-8-11-37-43(40)47(61)54(46(37)60)38-23-24-41(56)51-45(38)59/h8,11-22,27,32,38,55H,5-7,9-10,23-26,28-29H2,1-4H3,(H,50,58)(H,51,56,59)
InChIKeyWKGOANFXSWEUHE-UHFFFAOYSA-N
MW936.05 g/mol
LogP6.12
Rot. Bonds14

About tert-butyl N-[2-[N-[(4-cyclohexylphenyl)methyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylcarbamoyl]-3-hydroxyanilino]-2-oxoethyl]-N-(4-methylphenyl)sulfonylcarbamate

tert-butyl N-[2-[N-[(4-cyclohexylphenyl)methyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylcarbamoyl]-3-hydroxyanilino]-2-oxoethyl]-N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 169252473) has the molecular formula C49H53N5O12S and a molecular weight of 936.05 g/mol. Its IUPAC name is tert-butyl N-[2-[N-[(4-cyclohexylphenyl)methyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylcarbamoyl]-3-hydroxyanilino]-2-oxoethyl]-N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[N-[(4-cyclohexylphenyl)methyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylcarbamoyl]-3-hydroxyanilino]-2-oxoethyl]-N-(4-methylphenyl)sulfonylcarbamate
PubChem CID169252473
Molecular FormulaC49H53N5O12S
Molecular Weight936.05 g/mol
Exact Mass935.34
IUPAC Nametert-butyl N-[2-[N-[(4-cyclohexylphenyl)methyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylcarbamoyl]-3-hydroxyanilino]-2-oxoethyl]-N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)NCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c(O)c2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C49H53N5O12S/c1-30-13-20-35(21-14-30)67(63,64)53(48(62)66-49(2,3)4)29-42(57)52(28-31-15-17-33(18-16-31)32-9-6-5-7-10-32)34-19-22-36(39(55)27-34)44(58)50-25-26-65-40-12-8-11-37-43(40)47(61)54(46(37)60)38-23-24-41(56)51-45(38)59/h8,11-22,27,32,38,55H,5-7,9-10,23-26,28-29H2,1-4H3,(H,50,58)(H,51,56,59)
InChIKeyWKGOANFXSWEUHE-UHFFFAOYSA-N
XLogP6.12
TPSA226.10 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.05
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[N-[(4-cyclohexylphenyl)methyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylcarbamoyl]-3-hydroxyanilino]-2-oxoethyl]-N-(4-methylphenyl)sulfonylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[N-[(4-cyclohexylphenyl)methyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylcarbamoyl]-3-hydroxyanilino]-2-oxoethyl]-N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of tert-butyl N-[2-[N-[(4-cyclohexylphenyl)methyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylcarbamoyl]-3-hydroxyanilino]-2-oxoethyl]-N-(4-methylphenyl)sulfonylcarbamate (CID 169252473) is tert-butyl N-[2-[N-[(4-cyclohexylphenyl)methyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylcarbamoyl]-3-hydroxyanilino]-2-oxoethyl]-N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[N-[(4-cyclohexylphenyl)methyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylcarbamoyl]-3-hydroxyanilino]-2-oxoethyl]-N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for tert-butyl N-[2-[N-[(4-cyclohexylphenyl)methyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylcarbamoyl]-3-hydroxyanilino]-2-oxoethyl]-N-(4-methylphenyl)sulfonylcarbamate is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)NCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)c(O)c2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[N-[(4-cyclohexylphenyl)methyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylcarbamoyl]-3-hydroxyanilino]-2-oxoethyl]-N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is WKGOANFXSWEUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H53N5O12S/c1-30-13-20-35(21-14-30)67(63,64)53(48(62)66-49(2,3)4)29-42(57)52(28-31-15-17-33(18-16-31)32-9-6-5-7-10-32)34-19-22-36(39(55)27-34)44(58)50-25-26-65-40-12-8-11-37-43(40)47(61)54(46(37)60)38-23-24-41(56)51-45(38)59/h8,11-22,27,32,38,55H,5-7,9-10,23-26,28-29H2,1-4H3,(H,50,58)(H,51,56,59).
What are the key properties of tert-butyl N-[2-[N-[(4-cyclohexylphenyl)methyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylcarbamoyl]-3-hydroxyanilino]-2-oxoethyl]-N-(4-methylphenyl)sulfonylcarbamate?
tert-butyl N-[2-[N-[(4-cyclohexylphenyl)methyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylcarbamoyl]-3-hydroxyanilino]-2-oxoethyl]-N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 936.05 g/mol, XLogP of 6.12, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[N-[(4-cyclohexylphenyl)methyl]-4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylcarbamoyl]-3-hydroxyanilino]-2-oxoethyl]-N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 169252473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).