[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate

C24H27N3O5S — CID 40881921

IUPAC[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
SMILESCc1ccc(N2C(=O)C[C@@H](C(=O)OCC(=O)NC(=O)NC3CCCC3)[C@H]2c2cccs2)cc1
InChIInChI=1S/C24H27N3O5S/c1-15-8-10-17(11-9-15)27-21(29)13-18(22(27)19-7-4-12-33-19)23(30)32-14-20(28)26-24(31)25-16-5-2-3-6-16/h4,7-12,16,18,22H,2-3,5-6,13-14H2,1H3,(H2,25,26,28,31)/t18-,22+/m1/s1
InChIKeyRUSTWKHGHKWTFR-GCJKJVERSA-N
MW469.56 g/mol
LogP3.46
Rot. Bonds6

About [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate (PubChem CID 40881921) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
PubChem CID40881921
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
SMILESCc1ccc(N2C(=O)C[C@@H](C(=O)OCC(=O)NC(=O)NC3CCCC3)[C@H]2c2cccs2)cc1
InChIInChI=1S/C24H27N3O5S/c1-15-8-10-17(11-9-15)27-21(29)13-18(22(27)19-7-4-12-33-19)23(30)32-14-20(28)26-24(31)25-16-5-2-3-6-16/h4,7-12,16,18,22H,2-3,5-6,13-14H2,1H3,(H2,25,26,28,31)/t18-,22+/m1/s1
InChIKeyRUSTWKHGHKWTFR-GCJKJVERSA-N
XLogP3.46
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 41409452
(2-anilino-2-oxoethyl) 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 42984570
[2-(ethoxycarbonylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate
CID 41141563
ethyl 4-[2-[1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carbonyl]oxyacetyl]piperazine-1-carboxylate
CID 42986756
[2-(2-cyanoanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 42983927
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R,3S)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 100838278
1-(4-methylphenyl)-N-(1-methylpiperidin-4-yl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxamide
CID 55822927
(6-chloro-3-pyridinyl)methyl 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 42944333
(6-chloro-3-pyridinyl)methyl (2S,3S)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 30749480
[2-(3,4-difluoroanilino)-2-oxoethyl] (2S,3S)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate
CID 2540488
(3-methyl-1,2,4-oxadiazol-5-yl)methyl (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 31047795
[2-(2,4-difluoroanilino)-2-oxoethyl] (2R,3S)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate
CID 41141715

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate?
The IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate (CID 40881921) is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate?
The canonical SMILES for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate is Cc1ccc(N2C(=O)C[C@@H](C(=O)OCC(=O)NC(=O)NC3CCCC3)[C@H]2c2cccs2)cc1.
What is the InChIKey of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate?
The InChIKey is RUSTWKHGHKWTFR-GCJKJVERSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-15-8-10-17(11-9-15)27-21(29)13-18(22(27)19-7-4-12-33-19)23(30)32-14-20(28)26-24(31)25-16-5-2-3-6-16/h4,7-12,16,18,22H,2-3,5-6,13-14H2,1H3,(H2,25,26,28,31)/t18-,22+/m1/s1.
What are the key properties of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate?
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate has a molecular weight of 469.56 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S,3R)-1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate is sourced from PubChem (CID 40881921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).