benzyl 7-[3-[5-(4-ethoxy-4-oxobutyl)-2-ethyl-1-methylpyrrole-3-carbonyl]anilino]heptanoate

C34H44N2O5 — CID 139750268

IUPACbenzyl 7-[3-[5-(4-ethoxy-4-oxobutyl)-2-ethyl-1-methylpyrrole-3-carbonyl]anilino]heptanoate
SMILESCCOC(=O)CCCc1cc(C(=O)c2cccc(NCCCCCCC(=O)OCc3ccccc3)c2)c(CC)n1C
InChIInChI=1S/C34H44N2O5/c1-4-31-30(24-29(36(31)3)19-14-21-32(37)40-5-2)34(39)27-17-13-18-28(23-27)35-22-12-7-6-11-20-33(38)41-25-26-15-9-8-10-16-26/h8-10,13,15-18,23-24,35H,4-7,11-12,14,19-22,25H2,1-3H3
InChIKeyFAEYGYYEGWFDBC-UHFFFAOYSA-N
MW560.74 g/mol
LogP6.81
Rot. Bonds18

About benzyl 7-[3-[5-(4-ethoxy-4-oxobutyl)-2-ethyl-1-methylpyrrole-3-carbonyl]anilino]heptanoate

benzyl 7-[3-[5-(4-ethoxy-4-oxobutyl)-2-ethyl-1-methylpyrrole-3-carbonyl]anilino]heptanoate (PubChem CID 139750268) has the molecular formula C34H44N2O5 and a molecular weight of 560.74 g/mol. Its IUPAC name is benzyl 7-[3-[5-(4-ethoxy-4-oxobutyl)-2-ethyl-1-methylpyrrole-3-carbonyl]anilino]heptanoate.

Molecular Properties

Compound Namebenzyl 7-[3-[5-(4-ethoxy-4-oxobutyl)-2-ethyl-1-methylpyrrole-3-carbonyl]anilino]heptanoate
PubChem CID139750268
Molecular FormulaC34H44N2O5
Molecular Weight560.74 g/mol
Exact Mass560.33
IUPAC Namebenzyl 7-[3-[5-(4-ethoxy-4-oxobutyl)-2-ethyl-1-methylpyrrole-3-carbonyl]anilino]heptanoate
SMILESCCOC(=O)CCCc1cc(C(=O)c2cccc(NCCCCCCC(=O)OCc3ccccc3)c2)c(CC)n1C
InChIInChI=1S/C34H44N2O5/c1-4-31-30(24-29(36(31)3)19-14-21-32(37)40-5-2)34(39)27-17-13-18-28(23-27)35-22-12-7-6-11-20-33(38)41-25-26-15-9-8-10-16-26/h8-10,13,15-18,23-24,35H,4-7,11-12,14,19-22,25H2,1-3H3
InChIKeyFAEYGYYEGWFDBC-UHFFFAOYSA-N
XLogP6.81
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.74
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[4-[3-(butylamino)benzoyl]-5-ethyl-1-methylpyrrol-2-yl]butanoate
CID 139750142
ethyl 4-[5-ethyl-4-[3-(2-ethyloctylamino)benzoyl]-1-methylpyrrol-2-yl]butanoate
CID 139750145
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
ethyl 6-(3-carbamoylanilino)hexanoate
CID 107808980
ethyl 4-[3-[3-(5-chloropentylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
CID 139750183
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-[3-[3-(phenylmethoxycarbonylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
CID 139750326
ethyl 4-[1-[3-[[1-(heptylamino)-1-oxopropan-2-yl]amino]benzoyl]indolizin-3-yl]butanoate
CID 19010763
ethyl 4-[3-[3-[[4-phenyl-2-(2-phenylethyl)butyl]amino]benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
CID 139750189
ethyl 3-[(2-oxo-2-phenylmethoxyethyl)amino]benzoate
CID 162365695
ethyl 6-(phenylmethoxyamino)hexanoate
CID 64974453

Frequently Asked Questions

What is the IUPAC name of benzyl 7-[3-[5-(4-ethoxy-4-oxobutyl)-2-ethyl-1-methylpyrrole-3-carbonyl]anilino]heptanoate?
The IUPAC name of benzyl 7-[3-[5-(4-ethoxy-4-oxobutyl)-2-ethyl-1-methylpyrrole-3-carbonyl]anilino]heptanoate (CID 139750268) is benzyl 7-[3-[5-(4-ethoxy-4-oxobutyl)-2-ethyl-1-methylpyrrole-3-carbonyl]anilino]heptanoate.
What is the SMILES notation for benzyl 7-[3-[5-(4-ethoxy-4-oxobutyl)-2-ethyl-1-methylpyrrole-3-carbonyl]anilino]heptanoate?
The canonical SMILES for benzyl 7-[3-[5-(4-ethoxy-4-oxobutyl)-2-ethyl-1-methylpyrrole-3-carbonyl]anilino]heptanoate is CCOC(=O)CCCc1cc(C(=O)c2cccc(NCCCCCCC(=O)OCc3ccccc3)c2)c(CC)n1C.
What is the InChIKey of benzyl 7-[3-[5-(4-ethoxy-4-oxobutyl)-2-ethyl-1-methylpyrrole-3-carbonyl]anilino]heptanoate?
The InChIKey is FAEYGYYEGWFDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O5/c1-4-31-30(24-29(36(31)3)19-14-21-32(37)40-5-2)34(39)27-17-13-18-28(23-27)35-22-12-7-6-11-20-33(38)41-25-26-15-9-8-10-16-26/h8-10,13,15-18,23-24,35H,4-7,11-12,14,19-22,25H2,1-3H3.
What are the key properties of benzyl 7-[3-[5-(4-ethoxy-4-oxobutyl)-2-ethyl-1-methylpyrrole-3-carbonyl]anilino]heptanoate?
benzyl 7-[3-[5-(4-ethoxy-4-oxobutyl)-2-ethyl-1-methylpyrrole-3-carbonyl]anilino]heptanoate has a molecular weight of 560.74 g/mol, XLogP of 6.81, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[3-[5-(4-ethoxy-4-oxobutyl)-2-ethyl-1-methylpyrrole-3-carbonyl]anilino]heptanoate is sourced from PubChem (CID 139750268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).