3-methyl-1-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid

C20H22N2O4S — CID 119256100

IUPAC3-methyl-1-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C(Cc2ccccc2)NC(=O)c2cccs2)C1
InChIInChI=1S/C20H22N2O4S/c1-20(19(25)26)9-10-22(13-20)18(24)15(12-14-6-3-2-4-7-14)21-17(23)16-8-5-11-27-16/h2-8,11,15H,9-10,12-13H2,1H3,(H,21,23)(H,25,26)
InChIKeyPZKXZXPGQVGPON-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.41
Rot. Bonds6

About 3-methyl-1-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119256100) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 3-methyl-1-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID119256100
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name3-methyl-1-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C(Cc2ccccc2)NC(=O)c2cccs2)C1
InChIInChI=1S/C20H22N2O4S/c1-20(19(25)26)9-10-22(13-20)18(24)15(12-14-6-3-2-4-7-14)21-17(23)16-8-5-11-27-16/h2-8,11,15H,9-10,12-13H2,1H3,(H,21,23)(H,25,26)
InChIKeyPZKXZXPGQVGPON-UHFFFAOYSA-N
XLogP2.41
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-benzamido-3-phenylpropanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119256449
3-methyl-1-[2-(thiophene-2-carbonylamino)acetyl]pyrrolidine-3-carboxylic acid
CID 63146495
N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 24540042
N-[(2R)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 9117695
1-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]piperidine-4-carboxylic acid
CID 119166031
3-methyl-1-(2-methyl-3-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 119257607
(3R)-3-methyl-1-[(2R)-2-methyl-3-thiophen-2-ylpropanoyl]pyrrolidine-3-carboxylic acid
CID 124693497
1-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]piperidine-3-carboxylic acid
CID 119167123
N-[1-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 112763178
N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 120810441
1-[(2S)-2-amino-3-phenylpropanoyl]-3-methylpiperidine-3-carboxylic acid
CID 63134188
[1-(2-azaspiro[4.5]decan-2-yl)-1-oxo-3-phenylpropan-2-yl]urea
CID 136528201

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid (CID 119256100) is 3-methyl-1-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)C(Cc2ccccc2)NC(=O)c2cccs2)C1.
What is the InChIKey of 3-methyl-1-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is PZKXZXPGQVGPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-20(19(25)26)9-10-22(13-20)18(24)15(12-14-6-3-2-4-7-14)21-17(23)16-8-5-11-27-16/h2-8,11,15H,9-10,12-13H2,1H3,(H,21,23)(H,25,26).
What are the key properties of 3-methyl-1-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 386.47 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119256100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).