dimethyl 1,2-dibenzamido-3,4-bis(3-methylphenyl)cyclobutane-1,2-dicarboxylate

C36H34N2O6 — CID 164673236

IUPACdimethyl 1,2-dibenzamido-3,4-bis(3-methylphenyl)cyclobutane-1,2-dicarboxylate
SMILESCOC(=O)C1(NC(=O)c2ccccc2)C(c2cccc(C)c2)C(c2cccc(C)c2)C1(NC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C36H34N2O6/c1-23-13-11-19-27(21-23)29-30(28-20-12-14-24(2)22-28)36(34(42)44-4,38-32(40)26-17-9-6-10-18-26)35(29,33(41)43-3)37-31(39)25-15-7-5-8-16-25/h5-22,29-30H,1-4H3,(H,37,39)(H,38,40)
InChIKeyXNGROZXEJAKMSI-UHFFFAOYSA-N
MW590.68 g/mol
LogP4.87
Rot. Bonds8

About dimethyl 1,2-dibenzamido-3,4-bis(3-methylphenyl)cyclobutane-1,2-dicarboxylate

dimethyl 1,2-dibenzamido-3,4-bis(3-methylphenyl)cyclobutane-1,2-dicarboxylate (PubChem CID 164673236) has the molecular formula C36H34N2O6 and a molecular weight of 590.68 g/mol. Its IUPAC name is dimethyl 1,2-dibenzamido-3,4-bis(3-methylphenyl)cyclobutane-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,2-dibenzamido-3,4-bis(3-methylphenyl)cyclobutane-1,2-dicarboxylate
PubChem CID164673236
Molecular FormulaC36H34N2O6
Molecular Weight590.68 g/mol
Exact Mass590.24
IUPAC Namedimethyl 1,2-dibenzamido-3,4-bis(3-methylphenyl)cyclobutane-1,2-dicarboxylate
SMILESCOC(=O)C1(NC(=O)c2ccccc2)C(c2cccc(C)c2)C(c2cccc(C)c2)C1(NC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C36H34N2O6/c1-23-13-11-19-27(21-23)29-30(28-20-12-14-24(2)22-28)36(34(42)44-4,38-32(40)26-17-9-6-10-18-26)35(29,33(41)43-3)37-31(39)25-15-7-5-8-16-25/h5-22,29-30H,1-4H3,(H,37,39)(H,38,40)
InChIKeyXNGROZXEJAKMSI-UHFFFAOYSA-N
XLogP4.87
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.68
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze dimethyl 1,2-dibenzamido-3,4-bis(3-methylphenyl)cyclobutane-1,2-dicarboxylate with MolForge

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Related Compounds

1-[(3-methylbenzoyl)amino]-2-phenylcyclopropane-1-carboxylic acid
CID 84559404
methyl (1R,2S,3S,4S)-2-benzamido-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10736424
dimethyl (2R,3S,4S,5R)-4-benzamido-3-naphthalen-2-yl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 134947772
2-(3-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 165446704
methyl 1-(3-methylbenzoyl)cyclobutane-1-carboxylate
CID 116922080
(3-methylphenyl) N-benzoylcarbamate
CID 790837
cis-methyl (1R,2R)-1-benzamido-2-ethenylcyclopropane-1-carboxylate
CID 102145889
[4-(3-methylphenyl)-2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl] benzoate
CID 175547522
3-methyl-N'-(4-phenylbenzoyl)benzohydrazide
CID 828309
dimethyl (2R,3S,4S,5R)-4-benzamido-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,4-dicarboxylate
CID 71665023
methyl (1R,2S,4S)-2-benzamido-3-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 11077030
trans-methyl (1S,2R)-1-benzamido-2-(2-chlorophenyl)cyclopropane-1-carboxylate
CID 23260433

Frequently Asked Questions

What is the IUPAC name of dimethyl 1,2-dibenzamido-3,4-bis(3-methylphenyl)cyclobutane-1,2-dicarboxylate?
The IUPAC name of dimethyl 1,2-dibenzamido-3,4-bis(3-methylphenyl)cyclobutane-1,2-dicarboxylate (CID 164673236) is dimethyl 1,2-dibenzamido-3,4-bis(3-methylphenyl)cyclobutane-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 1,2-dibenzamido-3,4-bis(3-methylphenyl)cyclobutane-1,2-dicarboxylate?
The canonical SMILES for dimethyl 1,2-dibenzamido-3,4-bis(3-methylphenyl)cyclobutane-1,2-dicarboxylate is COC(=O)C1(NC(=O)c2ccccc2)C(c2cccc(C)c2)C(c2cccc(C)c2)C1(NC(=O)c1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 1,2-dibenzamido-3,4-bis(3-methylphenyl)cyclobutane-1,2-dicarboxylate?
The InChIKey is XNGROZXEJAKMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N2O6/c1-23-13-11-19-27(21-23)29-30(28-20-12-14-24(2)22-28)36(34(42)44-4,38-32(40)26-17-9-6-10-18-26)35(29,33(41)43-3)37-31(39)25-15-7-5-8-16-25/h5-22,29-30H,1-4H3,(H,37,39)(H,38,40).
What are the key properties of dimethyl 1,2-dibenzamido-3,4-bis(3-methylphenyl)cyclobutane-1,2-dicarboxylate?
dimethyl 1,2-dibenzamido-3,4-bis(3-methylphenyl)cyclobutane-1,2-dicarboxylate has a molecular weight of 590.68 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,2-dibenzamido-3,4-bis(3-methylphenyl)cyclobutane-1,2-dicarboxylate is sourced from PubChem (CID 164673236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).