[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[(4-methoxybenzoyl)amino]-3-methylbutanoate

C23H28N2O5S — CID 55371296

IUPAC[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(C(=O)NC(C(=O)OCC(=O)N2CCCC2c2cccs2)C(C)C)cc1
InChIInChI=1S/C23H28N2O5S/c1-15(2)21(24-22(27)16-8-10-17(29-3)11-9-16)23(28)30-14-20(26)25-12-4-6-18(25)19-7-5-13-31-19/h5,7-11,13,15,18,21H,4,6,12,14H2,1-3H3,(H,24,27)
InChIKeyNVKPKDGWVTXLNL-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.42
Rot. Bonds8

About [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[(4-methoxybenzoyl)amino]-3-methylbutanoate

[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[(4-methoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 55371296) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[(4-methoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
PubChem CID55371296
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(C(=O)NC(C(=O)OCC(=O)N2CCCC2c2cccs2)C(C)C)cc1
InChIInChI=1S/C23H28N2O5S/c1-15(2)21(24-22(27)16-8-10-17(29-3)11-9-16)23(28)30-14-20(26)25-12-4-6-18(25)19-7-5-13-31-19/h5,7-11,13,15,18,21H,4,6,12,14H2,1-3H3,(H,24,27)
InChIKeyNVKPKDGWVTXLNL-UHFFFAOYSA-N
XLogP3.42
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[(4-methoxybenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

[2-oxo-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl] 2-(4-methoxyphenyl)acetate
CID 31939256
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-(4-bromophenoxy)propanoate
CID 55371486
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(methoxymethyl)benzoate
CID 47007738
2-amino-3-methoxy-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 120984461
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3,5-dimethoxy-4-methylbenzoate
CID 55371431
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-(3-chlorophenoxy)propanoate
CID 55371148
(2-amino-2-oxoethyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568293
2-[(2-methylpropan-2-yl)oxy]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 112604716
methyl 3-bromo-4-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]benzoate
CID 46548091
4-amino-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 60937933
ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate
CID 95358126
ethyl 4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butanoate
CID 60637327

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[(4-methoxybenzoyl)amino]-3-methylbutanoate (CID 55371296) is [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[(4-methoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[(4-methoxybenzoyl)amino]-3-methylbutanoate is COc1ccc(C(=O)NC(C(=O)OCC(=O)N2CCCC2c2cccs2)C(C)C)cc1.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is NVKPKDGWVTXLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-15(2)21(24-22(27)16-8-10-17(29-3)11-9-16)23(28)30-14-20(26)25-12-4-6-18(25)19-7-5-13-31-19/h5,7-11,13,15,18,21H,4,6,12,14H2,1-3H3,(H,24,27).
What are the key properties of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[(4-methoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 444.55 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-[(4-methoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55371296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).