methyl 3-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-(4-methylphenyl)pyrrol-2-yl]propanoate

C27H32N2O5 — CID 5003330

IUPACmethyl 3-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-(4-methylphenyl)pyrrol-2-yl]propanoate
SMILESCOC(=O)CCc1c(-c2ccc(C)cc2)c(C(N)=O)c(C)n1CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C27H32N2O5/c1-17-6-9-20(10-7-17)26-21(11-13-24(30)34-5)29(18(2)25(26)27(28)31)15-14-19-8-12-22(32-3)23(16-19)33-4/h6-10,12,16H,11,13-15H2,1-5H3,(H2,28,31)
InChIKeyCZQOYKASUMTPCU-UHFFFAOYSA-N
MW464.56 g/mol
LogP4.24
Rot. Bonds10

About methyl 3-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-(4-methylphenyl)pyrrol-2-yl]propanoate

methyl 3-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-(4-methylphenyl)pyrrol-2-yl]propanoate (PubChem CID 5003330) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is methyl 3-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-(4-methylphenyl)pyrrol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-(4-methylphenyl)pyrrol-2-yl]propanoate
PubChem CID5003330
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Namemethyl 3-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-(4-methylphenyl)pyrrol-2-yl]propanoate
SMILESCOC(=O)CCc1c(-c2ccc(C)cc2)c(C(N)=O)c(C)n1CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C27H32N2O5/c1-17-6-9-20(10-7-17)26-21(11-13-24(30)34-5)29(18(2)25(26)27(28)31)15-14-19-8-12-22(32-3)23(16-19)33-4/h6-10,12,16H,11,13-15H2,1-5H3,(H2,28,31)
InChIKeyCZQOYKASUMTPCU-UHFFFAOYSA-N
XLogP4.24
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-2-methyl-4-(4-phenylphenyl)pyrrole-3-carboxamide
CID 3849207
methyl 3-[4-carbamoyl-3-(4-methoxyphenyl)-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate
CID 3730856
methyl 3-[1-benzyl-4-carbamoyl-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate
CID 3448433
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-4-phenyl-5-propylpyrrole-3-carboxamide
CID 3700219
methyl 3-[4-carbamoyl-5-methyl-1-(2-phenylethyl)-3-[3-(trifluoromethoxy)phenyl]pyrrol-2-yl]propanoate
CID 3711389
methyl 3-[4-carbamoyl-5-methyl-3-(4-phenylphenyl)-1-prop-2-enylpyrrol-2-yl]propanoate
CID 3853015
methyl 3-[3-(4-tert-butylphenyl)-4-carbamoyl-5-methyl-1-prop-2-enylpyrrol-2-yl]propanoate
CID 3861988
methyl 3-[4-carbamoyl-3-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-2-yl]propanoate
CID 3675838
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-2-methylpyrrole-3-carboxamide
CID 3723849
1,5-dibutyl-4-(4-methoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 3748137
5-butyl-4-(4-methoxy-3-methylphenyl)-2-methyl-1-(3-methylbutyl)pyrrole-3-carboxamide
CID 3608133
2-methyl-4-(4-methylphenyl)-1-(2-phosphorosoethyl)-5-propylpyrrole-3-carboxamide
CID 59526415

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-(4-methylphenyl)pyrrol-2-yl]propanoate?
The IUPAC name of methyl 3-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-(4-methylphenyl)pyrrol-2-yl]propanoate (CID 5003330) is methyl 3-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-(4-methylphenyl)pyrrol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-(4-methylphenyl)pyrrol-2-yl]propanoate?
The canonical SMILES for methyl 3-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-(4-methylphenyl)pyrrol-2-yl]propanoate is COC(=O)CCc1c(-c2ccc(C)cc2)c(C(N)=O)c(C)n1CCc1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 3-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-(4-methylphenyl)pyrrol-2-yl]propanoate?
The InChIKey is CZQOYKASUMTPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-17-6-9-20(10-7-17)26-21(11-13-24(30)34-5)29(18(2)25(26)27(28)31)15-14-19-8-12-22(32-3)23(16-19)33-4/h6-10,12,16H,11,13-15H2,1-5H3,(H2,28,31).
What are the key properties of methyl 3-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-(4-methylphenyl)pyrrol-2-yl]propanoate?
methyl 3-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-(4-methylphenyl)pyrrol-2-yl]propanoate has a molecular weight of 464.56 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-(4-methylphenyl)pyrrol-2-yl]propanoate is sourced from PubChem (CID 5003330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).