[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate

C25H31N3O4 — CID 16589189

IUPAC[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
SMILESCc1c(C#N)c(NC(=O)COC(=O)COc2ccccc2C(C)C)n(C2CCCC2)c1C
InChIInChI=1S/C25H31N3O4/c1-16(2)20-11-7-8-12-22(20)31-15-24(30)32-14-23(29)27-25-21(13-26)17(3)18(4)28(25)19-9-5-6-10-19/h7-8,11-12,16,19H,5-6,9-10,14-15H2,1-4H3,(H,27,29)
InChIKeyICYYVSBEZDYDLW-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.78
Rot. Bonds8

About [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate

[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate (PubChem CID 16589189) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
PubChem CID16589189
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
SMILESCc1c(C#N)c(NC(=O)COC(=O)COc2ccccc2C(C)C)n(C2CCCC2)c1C
InChIInChI=1S/C25H31N3O4/c1-16(2)20-11-7-8-12-22(20)31-15-24(30)32-14-23(29)27-25-21(13-26)17(3)18(4)28(25)19-9-5-6-10-19/h7-8,11-12,16,19H,5-6,9-10,14-15H2,1-4H3,(H,27,29)
InChIKeyICYYVSBEZDYDLW-UHFFFAOYSA-N
XLogP4.78
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate with MolForge

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Related Compounds

[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 16588982
[2-(2-cyanoanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
CID 7903860
4-O-[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 42478964
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 42489367
[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate
CID 16571470
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 16594208
2-(2-chloro-4-fluorophenoxy)-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide
CID 24595026
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-3-methylbenzoate
CID 16589348
[2-(cycloheptylamino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
CID 7903929
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 16589141
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-2-phenylacetate
CID 55546635
[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 9380701

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate?
The IUPAC name of [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate (CID 16589189) is [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate?
The canonical SMILES for [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate is Cc1c(C#N)c(NC(=O)COC(=O)COc2ccccc2C(C)C)n(C2CCCC2)c1C.
What is the InChIKey of [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate?
The InChIKey is ICYYVSBEZDYDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-16(2)20-11-7-8-12-22(20)31-15-24(30)32-14-23(29)27-25-21(13-26)17(3)18(4)28(25)19-9-5-6-10-19/h7-8,11-12,16,19H,5-6,9-10,14-15H2,1-4H3,(H,27,29).
What are the key properties of [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate?
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate has a molecular weight of 437.54 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 16589189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).