[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate

C21H26N2O4S — CID 8558731

IUPAC[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
SMILESCc1cc(C(=O)COC(=O)[C@H](NC(=O)c2cccs2)C(C)C)c(C)n1C1CC1
InChIInChI=1S/C21H26N2O4S/c1-12(2)19(22-20(25)18-6-5-9-28-18)21(26)27-11-17(24)16-10-13(3)23(14(16)4)15-7-8-15/h5-6,9-10,12,15,19H,7-8,11H2,1-4H3,(H,22,25)/t19-/m1/s1
InChIKeyWNZKVIUMNUXFNL-LJQANCHMSA-N
MW402.52 g/mol
LogP3.68
Rot. Bonds8

About [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate

[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate (PubChem CID 8558731) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate.

Molecular Properties

Compound Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
PubChem CID8558731
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
SMILESCc1cc(C(=O)COC(=O)[C@H](NC(=O)c2cccs2)C(C)C)c(C)n1C1CC1
InChIInChI=1S/C21H26N2O4S/c1-12(2)19(22-20(25)18-6-5-9-28-18)21(26)27-11-17(24)16-10-13(3)23(14(16)4)15-7-8-15/h5-6,9-10,12,15,19H,7-8,11H2,1-4H3,(H,22,25)/t19-/m1/s1
InChIKeyWNZKVIUMNUXFNL-LJQANCHMSA-N
XLogP3.68
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819784
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 18280860
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-benzamidoacetate
CID 7783390
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 46818774
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556897
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 9270584
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chlorobenzoate
CID 2624452
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 46646082
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 16564561
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556804
butyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 156853729
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 42987089

Frequently Asked Questions

What is the IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate (CID 8558731) is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate.
What is the SMILES notation for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The canonical SMILES for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate is Cc1cc(C(=O)COC(=O)[C@H](NC(=O)c2cccs2)C(C)C)c(C)n1C1CC1.
What is the InChIKey of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The InChIKey is WNZKVIUMNUXFNL-LJQANCHMSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-12(2)19(22-20(25)18-6-5-9-28-18)21(26)27-11-17(24)16-10-13(3)23(14(16)4)15-7-8-15/h5-6,9-10,12,15,19H,7-8,11H2,1-4H3,(H,22,25)/t19-/m1/s1.
What are the key properties of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate has a molecular weight of 402.52 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate is sourced from PubChem (CID 8558731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).