ethyl 2-[[2-[4-[[2-(4-cyanophenyl)benzoyl]amino]-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-3-ethoxy-2-phenylpropanoate

C39H39N3O7 — CID 142276930

IUPACethyl 2-[[2-[4-[[2-(4-cyanophenyl)benzoyl]amino]-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-3-ethoxy-2-phenylpropanoate
SMILESCCOCC(COC(=O)Cc1ccc(NC(=O)c2ccccc2-c2ccc(C#N)cc2)c(C(=O)N(C)C)c1)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C39H39N3O7/c1-5-47-25-39(38(46)48-6-2,30-12-8-7-9-13-30)26-49-35(43)23-28-18-21-34(33(22-28)37(45)42(3)4)41-36(44)32-15-11-10-14-31(32)29-19-16-27(24-40)17-20-29/h7-22H,5-6,23,25-26H2,1-4H3,(H,41,44)
InChIKeyLEYDXQXRGRASKL-UHFFFAOYSA-N
MW661.76 g/mol
LogP5.80
Rot. Bonds14

About ethyl 2-[[2-[4-[[2-(4-cyanophenyl)benzoyl]amino]-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-3-ethoxy-2-phenylpropanoate

ethyl 2-[[2-[4-[[2-(4-cyanophenyl)benzoyl]amino]-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-3-ethoxy-2-phenylpropanoate (PubChem CID 142276930) has the molecular formula C39H39N3O7 and a molecular weight of 661.76 g/mol. Its IUPAC name is ethyl 2-[[2-[4-[[2-(4-cyanophenyl)benzoyl]amino]-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-3-ethoxy-2-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-[[2-(4-cyanophenyl)benzoyl]amino]-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-3-ethoxy-2-phenylpropanoate
PubChem CID142276930
Molecular FormulaC39H39N3O7
Molecular Weight661.76 g/mol
Exact Mass661.28
IUPAC Nameethyl 2-[[2-[4-[[2-(4-cyanophenyl)benzoyl]amino]-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-3-ethoxy-2-phenylpropanoate
SMILESCCOCC(COC(=O)Cc1ccc(NC(=O)c2ccccc2-c2ccc(C#N)cc2)c(C(=O)N(C)C)c1)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C39H39N3O7/c1-5-47-25-39(38(46)48-6-2,30-12-8-7-9-13-30)26-49-35(43)23-28-18-21-34(33(22-28)37(45)42(3)4)41-36(44)32-15-11-10-14-31(32)29-19-16-27(24-40)17-20-29/h7-22H,5-6,23,25-26H2,1-4H3,(H,41,44)
InChIKeyLEYDXQXRGRASKL-UHFFFAOYSA-N
XLogP5.80
TPSA135.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.76
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-[3-(dimethylcarbamoyl)-4-[[2-(4-propan-2-ylphenyl)benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid
CID 151309758
ethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-3-methylbutanoate
CID 70884998
[3-oxo-2-phenyl-3-(propylamino)-2-(propylcarbamoyl)propyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate
CID 57465404
2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioic acid
CID 151958542
[4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate
CID 57465405
diethyl 2-[[2-[3-ethoxycarbonyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate;diethyl 2-(hydroxymethyl)-2-phenylpropanedioate;2-[3-ethoxycarbonyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetic acid
CID 157150178
[(2S)-2-acetamido-2-phenylethyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate
CID 23641792
diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate
CID 11592935
diethyl 2-[[2-[3-[dimethylamino(hydroxy)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate
CID 142276980
diethyl 2-[[2-[3-bromo-5-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate
CID 11657875
2-O-[[3-(dimethylcarbamoyl)-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]methyl] 1-O,1-O-diethyl 1-phenylethane-1,1,2-tricarboxylate;molecular hydrogen
CID 143010248
diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetyl]oxymethyl]-2-phenylpropanedioate;diethyl 2-(hydroxymethyl)-2-phenylpropanedioate;2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetic acid
CID 162242978

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-[[2-(4-cyanophenyl)benzoyl]amino]-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-3-ethoxy-2-phenylpropanoate?
The IUPAC name of ethyl 2-[[2-[4-[[2-(4-cyanophenyl)benzoyl]amino]-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-3-ethoxy-2-phenylpropanoate (CID 142276930) is ethyl 2-[[2-[4-[[2-(4-cyanophenyl)benzoyl]amino]-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-3-ethoxy-2-phenylpropanoate.
What is the SMILES notation for ethyl 2-[[2-[4-[[2-(4-cyanophenyl)benzoyl]amino]-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-3-ethoxy-2-phenylpropanoate?
The canonical SMILES for ethyl 2-[[2-[4-[[2-(4-cyanophenyl)benzoyl]amino]-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-3-ethoxy-2-phenylpropanoate is CCOCC(COC(=O)Cc1ccc(NC(=O)c2ccccc2-c2ccc(C#N)cc2)c(C(=O)N(C)C)c1)(C(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl 2-[[2-[4-[[2-(4-cyanophenyl)benzoyl]amino]-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-3-ethoxy-2-phenylpropanoate?
The InChIKey is LEYDXQXRGRASKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N3O7/c1-5-47-25-39(38(46)48-6-2,30-12-8-7-9-13-30)26-49-35(43)23-28-18-21-34(33(22-28)37(45)42(3)4)41-36(44)32-15-11-10-14-31(32)29-19-16-27(24-40)17-20-29/h7-22H,5-6,23,25-26H2,1-4H3,(H,41,44).
What are the key properties of ethyl 2-[[2-[4-[[2-(4-cyanophenyl)benzoyl]amino]-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-3-ethoxy-2-phenylpropanoate?
ethyl 2-[[2-[4-[[2-(4-cyanophenyl)benzoyl]amino]-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-3-ethoxy-2-phenylpropanoate has a molecular weight of 661.76 g/mol, XLogP of 5.80, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-[[2-(4-cyanophenyl)benzoyl]amino]-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-3-ethoxy-2-phenylpropanoate is sourced from PubChem (CID 142276930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).