4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-(2-phenylethyl)amino]-4-oxobutanoic acid

C22H28N2O5 — CID 3239442

IUPAC4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-(2-phenylethyl)amino]-4-oxobutanoic acid
SMILESCCOC(=O)c1[nH]c(C)c(CN(CCc2ccccc2)C(=O)CCC(=O)O)c1C
InChIInChI=1S/C22H28N2O5/c1-4-29-22(28)21-15(2)18(16(3)23-21)14-24(19(25)10-11-20(26)27)13-12-17-8-6-5-7-9-17/h5-9,23H,4,10-14H2,1-3H3,(H,26,27)
InChIKeyASEIPTJQVIMPFX-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.24
Rot. Bonds10

About 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-(2-phenylethyl)amino]-4-oxobutanoic acid

4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-(2-phenylethyl)amino]-4-oxobutanoic acid (PubChem CID 3239442) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-(2-phenylethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-(2-phenylethyl)amino]-4-oxobutanoic acid
PubChem CID3239442
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-(2-phenylethyl)amino]-4-oxobutanoic acid
SMILESCCOC(=O)c1[nH]c(C)c(CN(CCc2ccccc2)C(=O)CCC(=O)O)c1C
InChIInChI=1S/C22H28N2O5/c1-4-29-22(28)21-15(2)18(16(3)23-21)14-24(19(25)10-11-20(26)27)13-12-17-8-6-5-7-9-17/h5-9,23H,4,10-14H2,1-3H3,(H,26,27)
InChIKeyASEIPTJQVIMPFX-UHFFFAOYSA-N
XLogP3.24
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-(2-phenylethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-(2-phenylethyl)amino]-4-oxobutanoic acid (CID 3239442) is 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-(2-phenylethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-(2-phenylethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-(2-phenylethyl)amino]-4-oxobutanoic acid is CCOC(=O)c1[nH]c(C)c(CN(CCc2ccccc2)C(=O)CCC(=O)O)c1C.
What is the InChIKey of 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-(2-phenylethyl)amino]-4-oxobutanoic acid?
The InChIKey is ASEIPTJQVIMPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-4-29-22(28)21-15(2)18(16(3)23-21)14-24(19(25)10-11-20(26)27)13-12-17-8-6-5-7-9-17/h5-9,23H,4,10-14H2,1-3H3,(H,26,27).
What are the key properties of 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-(2-phenylethyl)amino]-4-oxobutanoic acid?
4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-(2-phenylethyl)amino]-4-oxobutanoic acid has a molecular weight of 400.48 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methyl-(2-phenylethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 3239442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).