ethyl 3-[[2-[2-(benzylcarbamoyl)phenyl]benzoyl]-[2-(4-ethoxyphenyl)ethyl]amino]propanoate

C36H38N2O5 — CID 69441599

IUPACethyl 3-[[2-[2-(benzylcarbamoyl)phenyl]benzoyl]-[2-(4-ethoxyphenyl)ethyl]amino]propanoate
SMILESCCOC(=O)CCN(CCc1ccc(OCC)cc1)C(=O)c1ccccc1-c1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C36H38N2O5/c1-3-42-29-20-18-27(19-21-29)22-24-38(25-23-34(39)43-4-2)36(41)33-17-11-9-15-31(33)30-14-8-10-16-32(30)35(40)37-26-28-12-6-5-7-13-28/h5-21H,3-4,22-26H2,1-2H3,(H,37,40)
InChIKeyJRGHVPLCQJPYAW-UHFFFAOYSA-N
MW578.71 g/mol
LogP6.32
Rot. Bonds14

About ethyl 3-[[2-[2-(benzylcarbamoyl)phenyl]benzoyl]-[2-(4-ethoxyphenyl)ethyl]amino]propanoate

ethyl 3-[[2-[2-(benzylcarbamoyl)phenyl]benzoyl]-[2-(4-ethoxyphenyl)ethyl]amino]propanoate (PubChem CID 69441599) has the molecular formula C36H38N2O5 and a molecular weight of 578.71 g/mol. Its IUPAC name is ethyl 3-[[2-[2-(benzylcarbamoyl)phenyl]benzoyl]-[2-(4-ethoxyphenyl)ethyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[2-(benzylcarbamoyl)phenyl]benzoyl]-[2-(4-ethoxyphenyl)ethyl]amino]propanoate
PubChem CID69441599
Molecular FormulaC36H38N2O5
Molecular Weight578.71 g/mol
Exact Mass578.28
IUPAC Nameethyl 3-[[2-[2-(benzylcarbamoyl)phenyl]benzoyl]-[2-(4-ethoxyphenyl)ethyl]amino]propanoate
SMILESCCOC(=O)CCN(CCc1ccc(OCC)cc1)C(=O)c1ccccc1-c1ccccc1C(=O)NCc1ccccc1
InChIInChI=1S/C36H38N2O5/c1-3-42-29-20-18-27(19-21-29)22-24-38(25-23-34(39)43-4-2)36(41)33-17-11-9-15-31(33)30-14-8-10-16-32(30)35(40)37-26-28-12-6-5-7-13-28/h5-21H,3-4,22-26H2,1-2H3,(H,37,40)
InChIKeyJRGHVPLCQJPYAW-UHFFFAOYSA-N
XLogP6.32
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[[2-[2-(benzylcarbamoyl)phenyl]benzoyl]-[2-(4-ethoxyphenyl)ethyl]amino]propanoate with MolForge

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Related Compounds

3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(3-ethoxyphenyl)ethyl]amino]propanoic acid
CID 69427223
3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69426064
3-[2-(3-ethoxyphenyl)ethyl-[2-[2-(2-phenylethylcarbamoyl)phenyl]benzoyl]amino]propanoic acid
CID 69431432
3-[2-(4-ethoxy-3-methoxyphenyl)ethyl-[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 23079117
3-[2-(3-ethoxy-4-methoxyphenyl)ethyl-[2-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69427568
3-[2-(4-methoxyphenyl)ethyl-[2-[2-[(2-methoxyphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69430026
3-[2-(4-ethoxyphenyl)ethyl-[2-[2-[furan-2-yl(methyl)carbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69428929
3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid
CID 69427674
3-[[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]-(2-pyridin-2-ylethyl)amino]propanoic acid
CID 69430270
3-[2-(3,4-dimethoxyphenyl)ethyl-[2-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
CID 69427764
ethyl 3-[2-phenylethyl(propanoyl)amino]propanoate
CID 20621418
3-[[2-[2-[(4-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-methoxyphenyl)ethyl]amino]propanoic acid
CID 69434193

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[2-(benzylcarbamoyl)phenyl]benzoyl]-[2-(4-ethoxyphenyl)ethyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[2-(benzylcarbamoyl)phenyl]benzoyl]-[2-(4-ethoxyphenyl)ethyl]amino]propanoate (CID 69441599) is ethyl 3-[[2-[2-(benzylcarbamoyl)phenyl]benzoyl]-[2-(4-ethoxyphenyl)ethyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[2-(benzylcarbamoyl)phenyl]benzoyl]-[2-(4-ethoxyphenyl)ethyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[2-(benzylcarbamoyl)phenyl]benzoyl]-[2-(4-ethoxyphenyl)ethyl]amino]propanoate is CCOC(=O)CCN(CCc1ccc(OCC)cc1)C(=O)c1ccccc1-c1ccccc1C(=O)NCc1ccccc1.
What is the InChIKey of ethyl 3-[[2-[2-(benzylcarbamoyl)phenyl]benzoyl]-[2-(4-ethoxyphenyl)ethyl]amino]propanoate?
The InChIKey is JRGHVPLCQJPYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O5/c1-3-42-29-20-18-27(19-21-29)22-24-38(25-23-34(39)43-4-2)36(41)33-17-11-9-15-31(33)30-14-8-10-16-32(30)35(40)37-26-28-12-6-5-7-13-28/h5-21H,3-4,22-26H2,1-2H3,(H,37,40).
What are the key properties of ethyl 3-[[2-[2-(benzylcarbamoyl)phenyl]benzoyl]-[2-(4-ethoxyphenyl)ethyl]amino]propanoate?
ethyl 3-[[2-[2-(benzylcarbamoyl)phenyl]benzoyl]-[2-(4-ethoxyphenyl)ethyl]amino]propanoate has a molecular weight of 578.71 g/mol, XLogP of 6.32, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[2-(benzylcarbamoyl)phenyl]benzoyl]-[2-(4-ethoxyphenyl)ethyl]amino]propanoate is sourced from PubChem (CID 69441599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).