ethyl 4-[5-ethyl-1-methyl-4-[3-[[5-(4-methylphenyl)-2-[3-(4-methylphenyl)propyl]pentyl]amino]benzoyl]pyrrol-2-yl]butanoate

C42H54N2O3 — CID 139750340

IUPACethyl 4-[5-ethyl-1-methyl-4-[3-[[5-(4-methylphenyl)-2-[3-(4-methylphenyl)propyl]pentyl]amino]benzoyl]pyrrol-2-yl]butanoate
SMILESCCOC(=O)CCCc1cc(C(=O)c2cccc(NCC(CCCc3ccc(C)cc3)CCCc3ccc(C)cc3)c2)c(CC)n1C
InChIInChI=1S/C42H54N2O3/c1-6-40-39(29-38(44(40)5)18-11-19-41(45)47-7-2)42(46)36-16-10-17-37(28-36)43-30-35(14-8-12-33-24-20-31(3)21-25-33)15-9-13-34-26-22-32(4)23-27-34/h10,16-17,20-29,35,43H,6-9,11-15,18-19,30H2,1-5H3
InChIKeyQFMSRFVCSIOWIG-UHFFFAOYSA-N
MW634.90 g/mol
LogP9.40
Rot. Bonds19

About ethyl 4-[5-ethyl-1-methyl-4-[3-[[5-(4-methylphenyl)-2-[3-(4-methylphenyl)propyl]pentyl]amino]benzoyl]pyrrol-2-yl]butanoate

ethyl 4-[5-ethyl-1-methyl-4-[3-[[5-(4-methylphenyl)-2-[3-(4-methylphenyl)propyl]pentyl]amino]benzoyl]pyrrol-2-yl]butanoate (PubChem CID 139750340) has the molecular formula C42H54N2O3 and a molecular weight of 634.90 g/mol. Its IUPAC name is ethyl 4-[5-ethyl-1-methyl-4-[3-[[5-(4-methylphenyl)-2-[3-(4-methylphenyl)propyl]pentyl]amino]benzoyl]pyrrol-2-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[5-ethyl-1-methyl-4-[3-[[5-(4-methylphenyl)-2-[3-(4-methylphenyl)propyl]pentyl]amino]benzoyl]pyrrol-2-yl]butanoate
PubChem CID139750340
Molecular FormulaC42H54N2O3
Molecular Weight634.90 g/mol
Exact Mass634.41
IUPAC Nameethyl 4-[5-ethyl-1-methyl-4-[3-[[5-(4-methylphenyl)-2-[3-(4-methylphenyl)propyl]pentyl]amino]benzoyl]pyrrol-2-yl]butanoate
SMILESCCOC(=O)CCCc1cc(C(=O)c2cccc(NCC(CCCc3ccc(C)cc3)CCCc3ccc(C)cc3)c2)c(CC)n1C
InChIInChI=1S/C42H54N2O3/c1-6-40-39(29-38(44(40)5)18-11-19-41(45)47-7-2)42(46)36-16-10-17-37(28-36)43-30-35(14-8-12-33-24-20-31(3)21-25-33)15-9-13-34-26-22-32(4)23-27-34/h10,16-17,20-29,35,43H,6-9,11-15,18-19,30H2,1-5H3
InChIKeyQFMSRFVCSIOWIG-UHFFFAOYSA-N
XLogP9.40
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.90
LogP ≤ 59.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[5-ethyl-1-methyl-4-[3-[[5-(4-methylphenyl)-2-[3-(4-methylphenyl)propyl]pentyl]amino]benzoyl]pyrrol-2-yl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[5-ethyl-4-[3-(2-ethyloctylamino)benzoyl]-1-methylpyrrol-2-yl]butanoate
CID 139750145
ethyl 4-[4-[3-(butylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate
CID 139750142
benzyl 7-[3-[5-(4-ethoxy-4-oxobutyl)-2-ethyl-1-methylpyrrole-3-carbonyl]anilino]heptanoate
CID 139750268
4-[5-ethyl-1-methyl-4-[4-methyl-3-[[5-phenyl-2-(3-phenylpropyl)pentyl]amino]benzoyl]pyrrol-2-yl]butanoic acid
CID 139750163
ethyl 4-[3-[3-[[4-phenyl-2-(2-phenylethyl)butyl]amino]benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
CID 139750189
sodium 4-[5-ethyl-1-methyl-4-[3-[[4-(2-methylpropyl)phenyl]methylamino]benzoyl]pyrrol-2-yl]butanoate
CID 139750094
4-[5-ethyl-1-methyl-4-[3-[1-[4-(2-methylpropyl)phenyl]ethylamino]benzoyl]pyrrol-2-yl]butanoic acid
CID 139750306
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
ethyl 4-[3-[3-(5-chloropentylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
CID 139750183
ethyl 4-[1-[3-[[1-(heptylamino)-1-oxopropan-2-yl]amino]benzoyl]indolizin-3-yl]butanoate
CID 19010763
ethyl 4-[1-(3-aminobenzoyl)indolizin-3-yl]butanoate
CID 10904244
ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-ethyl-1-methyl-4-[3-[[5-(4-methylphenyl)-2-[3-(4-methylphenyl)propyl]pentyl]amino]benzoyl]pyrrol-2-yl]butanoate?
The IUPAC name of ethyl 4-[5-ethyl-1-methyl-4-[3-[[5-(4-methylphenyl)-2-[3-(4-methylphenyl)propyl]pentyl]amino]benzoyl]pyrrol-2-yl]butanoate (CID 139750340) is ethyl 4-[5-ethyl-1-methyl-4-[3-[[5-(4-methylphenyl)-2-[3-(4-methylphenyl)propyl]pentyl]amino]benzoyl]pyrrol-2-yl]butanoate.
What is the SMILES notation for ethyl 4-[5-ethyl-1-methyl-4-[3-[[5-(4-methylphenyl)-2-[3-(4-methylphenyl)propyl]pentyl]amino]benzoyl]pyrrol-2-yl]butanoate?
The canonical SMILES for ethyl 4-[5-ethyl-1-methyl-4-[3-[[5-(4-methylphenyl)-2-[3-(4-methylphenyl)propyl]pentyl]amino]benzoyl]pyrrol-2-yl]butanoate is CCOC(=O)CCCc1cc(C(=O)c2cccc(NCC(CCCc3ccc(C)cc3)CCCc3ccc(C)cc3)c2)c(CC)n1C.
What is the InChIKey of ethyl 4-[5-ethyl-1-methyl-4-[3-[[5-(4-methylphenyl)-2-[3-(4-methylphenyl)propyl]pentyl]amino]benzoyl]pyrrol-2-yl]butanoate?
The InChIKey is QFMSRFVCSIOWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N2O3/c1-6-40-39(29-38(44(40)5)18-11-19-41(45)47-7-2)42(46)36-16-10-17-37(28-36)43-30-35(14-8-12-33-24-20-31(3)21-25-33)15-9-13-34-26-22-32(4)23-27-34/h10,16-17,20-29,35,43H,6-9,11-15,18-19,30H2,1-5H3.
What are the key properties of ethyl 4-[5-ethyl-1-methyl-4-[3-[[5-(4-methylphenyl)-2-[3-(4-methylphenyl)propyl]pentyl]amino]benzoyl]pyrrol-2-yl]butanoate?
ethyl 4-[5-ethyl-1-methyl-4-[3-[[5-(4-methylphenyl)-2-[3-(4-methylphenyl)propyl]pentyl]amino]benzoyl]pyrrol-2-yl]butanoate has a molecular weight of 634.90 g/mol, XLogP of 9.40, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-ethyl-1-methyl-4-[3-[[5-(4-methylphenyl)-2-[3-(4-methylphenyl)propyl]pentyl]amino]benzoyl]pyrrol-2-yl]butanoate is sourced from PubChem (CID 139750340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).