methyl 4-[2,5-dimethyl-3-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]pyrrol-1-yl]butanoate

C23H31N3O4 — CID 9124001

IUPACmethyl 4-[2,5-dimethyl-3-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]pyrrol-1-yl]butanoate
SMILESCNC(=O)c1ccc(CN(C)CC(=O)c2cc(C)n(CCCC(=O)OC)c2C)cc1
InChIInChI=1S/C23H31N3O4/c1-16-13-20(17(2)26(16)12-6-7-22(28)30-5)21(27)15-25(4)14-18-8-10-19(11-9-18)23(29)24-3/h8-11,13H,6-7,12,14-15H2,1-5H3,(H,24,29)
InChIKeyKFRAKCAITPKGFA-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.73
Rot. Bonds10

About methyl 4-[2,5-dimethyl-3-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]pyrrol-1-yl]butanoate

methyl 4-[2,5-dimethyl-3-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]pyrrol-1-yl]butanoate (PubChem CID 9124001) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is methyl 4-[2,5-dimethyl-3-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]pyrrol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2,5-dimethyl-3-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]pyrrol-1-yl]butanoate
PubChem CID9124001
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Namemethyl 4-[2,5-dimethyl-3-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]pyrrol-1-yl]butanoate
SMILESCNC(=O)c1ccc(CN(C)CC(=O)c2cc(C)n(CCCC(=O)OC)c2C)cc1
InChIInChI=1S/C23H31N3O4/c1-16-13-20(17(2)26(16)12-6-7-22(28)30-5)21(27)15-25(4)14-18-8-10-19(11-9-18)23(29)24-3/h8-11,13H,6-7,12,14-15H2,1-5H3,(H,24,29)
InChIKeyKFRAKCAITPKGFA-UHFFFAOYSA-N
XLogP2.73
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2,5-dimethyl-3-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]pyrrol-1-yl]butanoate with MolForge

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Related Compounds

4-[[[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 9123949
4-[[[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 78817571
methyl 3-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]propanoate
CID 37215555
4-[[[2-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 37214416
methyl 6-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]hexanoate
CID 2094136
methyl 4-[3-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,5-dimethylpyrrol-1-yl]butanoate
CID 7960058
methyl 4-[2,5-dimethyl-3-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]pyrrol-1-yl]butanoate
CID 7757208
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9123948
[2-[1-(4-methoxy-4-oxobutyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(methylamino)benzoate
CID 7953744
methyl 3-[3-[2-(4-carbamoylphenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7931649
4-[[[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 33394615
methyl 4-[2,5-dimethyl-3-[2-(4-nitrophenoxy)acetyl]pyrrol-1-yl]butanoate
CID 7817035

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,5-dimethyl-3-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]pyrrol-1-yl]butanoate?
The IUPAC name of methyl 4-[2,5-dimethyl-3-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]pyrrol-1-yl]butanoate (CID 9124001) is methyl 4-[2,5-dimethyl-3-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]pyrrol-1-yl]butanoate.
What is the SMILES notation for methyl 4-[2,5-dimethyl-3-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]pyrrol-1-yl]butanoate?
The canonical SMILES for methyl 4-[2,5-dimethyl-3-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]pyrrol-1-yl]butanoate is CNC(=O)c1ccc(CN(C)CC(=O)c2cc(C)n(CCCC(=O)OC)c2C)cc1.
What is the InChIKey of methyl 4-[2,5-dimethyl-3-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]pyrrol-1-yl]butanoate?
The InChIKey is KFRAKCAITPKGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-16-13-20(17(2)26(16)12-6-7-22(28)30-5)21(27)15-25(4)14-18-8-10-19(11-9-18)23(29)24-3/h8-11,13H,6-7,12,14-15H2,1-5H3,(H,24,29).
What are the key properties of methyl 4-[2,5-dimethyl-3-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]pyrrol-1-yl]butanoate?
methyl 4-[2,5-dimethyl-3-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]pyrrol-1-yl]butanoate has a molecular weight of 413.52 g/mol, XLogP of 2.73, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,5-dimethyl-3-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]pyrrol-1-yl]butanoate is sourced from PubChem (CID 9124001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).