methyl 3-[1-benzyl-4-carbamoyl-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate

C25H28N2O4 — CID 3448433

IUPACmethyl 3-[1-benzyl-4-carbamoyl-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate
SMILESCOC(=O)CCc1c(-c2ccc(OC)c(C)c2)c(C(N)=O)c(C)n1Cc1ccccc1
InChIInChI=1S/C25H28N2O4/c1-16-14-19(10-12-21(16)30-3)24-20(11-13-22(28)31-4)27(17(2)23(24)25(26)29)15-18-8-6-5-7-9-18/h5-10,12,14H,11,13,15H2,1-4H3,(H2,26,29)
InChIKeyJKBMKOKTSSHCJQ-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.03
Rot. Bonds8

About methyl 3-[1-benzyl-4-carbamoyl-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate

methyl 3-[1-benzyl-4-carbamoyl-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate (PubChem CID 3448433) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is methyl 3-[1-benzyl-4-carbamoyl-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-benzyl-4-carbamoyl-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate
PubChem CID3448433
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Namemethyl 3-[1-benzyl-4-carbamoyl-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate
SMILESCOC(=O)CCc1c(-c2ccc(OC)c(C)c2)c(C(N)=O)c(C)n1Cc1ccccc1
InChIInChI=1S/C25H28N2O4/c1-16-14-19(10-12-21(16)30-3)24-20(11-13-22(28)31-4)27(17(2)23(24)25(26)29)15-18-8-6-5-7-9-18/h5-10,12,14H,11,13,15H2,1-4H3,(H2,26,29)
InChIKeyJKBMKOKTSSHCJQ-UHFFFAOYSA-N
XLogP4.03
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[4-carbamoyl-1-[(3-chlorophenyl)methyl]-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate
CID 3591611
methyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-pyridin-3-ylpyrrol-2-yl)propanoate
CID 3766953
methyl 3-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-(4-methylphenyl)pyrrol-2-yl]propanoate
CID 5003330
methyl 3-(1-benzyl-4-carbamoyl-5-methyl-3-thiophen-2-ylpyrrol-2-yl)propanoate
CID 5172537
methyl 3-[4-carbamoyl-3-(4-methoxyphenyl)-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate
CID 3730856
methyl 3-[3-(4-bromophenyl)-4-carbamoyl-5-methyl-1-(2-phenylethyl)pyrrol-2-yl]propanoate
CID 3711390
methyl 3-[4-carbamoyl-3-(2-chlorophenyl)-1-[(3-chlorophenyl)methyl]-5-methylpyrrol-2-yl]propanoate
CID 3803967
methyl 3-[4-carbamoyl-5-methyl-3-(4-phenylphenyl)-1-prop-2-enylpyrrol-2-yl]propanoate
CID 3853015
1-benzyl-5-ethyl-2-methyl-4-(4-methylphenyl)pyrrole-3-carboxamide
CID 3797302
methyl 4-(1-benzyl-4-carbamoyl-5-methyl-2-pentylpyrrol-3-yl)benzoate
CID 3740968
5-butyl-4-(4-methoxy-3-methylphenyl)-2-methyl-1-(3-methylbutyl)pyrrole-3-carboxamide
CID 3608133
1-benzyl-2-methyl-5-pentyl-4-(4-phenylphenyl)pyrrole-3-carboxamide
CID 3690557

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-benzyl-4-carbamoyl-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate?
The IUPAC name of methyl 3-[1-benzyl-4-carbamoyl-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate (CID 3448433) is methyl 3-[1-benzyl-4-carbamoyl-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[1-benzyl-4-carbamoyl-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate?
The canonical SMILES for methyl 3-[1-benzyl-4-carbamoyl-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate is COC(=O)CCc1c(-c2ccc(OC)c(C)c2)c(C(N)=O)c(C)n1Cc1ccccc1.
What is the InChIKey of methyl 3-[1-benzyl-4-carbamoyl-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate?
The InChIKey is JKBMKOKTSSHCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-16-14-19(10-12-21(16)30-3)24-20(11-13-22(28)31-4)27(17(2)23(24)25(26)29)15-18-8-6-5-7-9-18/h5-10,12,14H,11,13,15H2,1-4H3,(H2,26,29).
What are the key properties of methyl 3-[1-benzyl-4-carbamoyl-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate?
methyl 3-[1-benzyl-4-carbamoyl-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate has a molecular weight of 420.51 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-benzyl-4-carbamoyl-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate is sourced from PubChem (CID 3448433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).