diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate

C24H28N2O6 — CID 3495215

IUPACdiethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)c1ccc(NC(=O)c2ccc(C)cc2)cc1)C(=O)OCC
InChIInChI=1S/C24H28N2O6/c1-4-31-21(27)15-14-20(24(30)32-5-2)26-23(29)18-10-12-19(13-11-18)25-22(28)17-8-6-16(3)7-9-17/h6-13,20H,4-5,14-15H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyAWLLYGFAEWFSBF-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.25
Rot. Bonds10

About diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate

diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate (PubChem CID 3495215) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate
PubChem CID3495215
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Namediethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)c1ccc(NC(=O)c2ccc(C)cc2)cc1)C(=O)OCC
InChIInChI=1S/C24H28N2O6/c1-4-31-21(27)15-14-20(24(30)32-5-2)26-23(29)18-10-12-19(13-11-18)25-22(28)17-8-6-16(3)7-9-17/h6-13,20H,4-5,14-15H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyAWLLYGFAEWFSBF-UHFFFAOYSA-N
XLogP3.25
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 2-[[4-(2-oxoethylamino)benzoyl]amino]pentanedioate
CID 71333622
diethyl (2S)-2-[[4-(prop-2-enylamino)benzoyl]amino]pentanedioate
CID 12919868
diethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate
CID 12919922
diethyl 2-[[4-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]pentanedioate
CID 11070049
diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate
CID 13345227
diethyl (2S)-2-[[4-[(3-amino-2-sulfanylpropyl)amino]benzoyl]amino]pentanedioate
CID 10070216
diethyl (2R)-2-[[4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoyl]amino]pentanedioate
CID 40624573
diethyl (2S)-2-[[4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoyl]amino]pentanedioate
CID 40624572
diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate
CID 14986741
diethyl (2S)-2-[[4-[ethoxycarbonyl(methyl)amino]benzoyl]amino]pentanedioate
CID 67876954
diethyl (2S)-2-[[4-[methyl(nitroso)amino]benzoyl]amino]pentanedioate
CID 171379925
diethyl 2-[(6-bromopyridine-3-carbonyl)amino]pentanedioate
CID 123619721

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate?
The IUPAC name of diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate (CID 3495215) is diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate.
What is the SMILES notation for diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate?
The canonical SMILES for diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate is CCOC(=O)CCC(NC(=O)c1ccc(NC(=O)c2ccc(C)cc2)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate?
The InChIKey is AWLLYGFAEWFSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-4-31-21(27)15-14-20(24(30)32-5-2)26-23(29)18-10-12-19(13-11-18)25-22(28)17-8-6-16(3)7-9-17/h6-13,20H,4-5,14-15H2,1-3H3,(H,25,28)(H,26,29).
What are the key properties of diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate?
diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate has a molecular weight of 440.50 g/mol, XLogP of 3.25, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 3495215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).