[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate

C24H26N2O5 — CID 8524613

IUPAC[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)Nc3cccc(C(C)=O)c3)CC2=O)cc1
InChIInChI=1S/C24H26N2O5/c1-4-17-8-10-21(11-9-17)26-14-19(13-22(26)28)24(30)31-16(3)23(29)25-20-7-5-6-18(12-20)15(2)27/h5-12,16,19H,4,13-14H2,1-3H3,(H,25,29)/t16-,19-/m0/s1
InChIKeyAZCSCZNHXXJTPY-LPHOPBHVSA-N
MW422.48 g/mol
LogP3.37
Rot. Bonds7

About [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 8524613) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID8524613
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)Nc3cccc(C(C)=O)c3)CC2=O)cc1
InChIInChI=1S/C24H26N2O5/c1-4-17-8-10-21(11-9-17)26-14-19(13-22(26)28)24(30)31-16(3)23(29)25-20-7-5-6-18(12-20)15(2)27/h5-12,16,19H,4,13-14H2,1-3H3,(H,25,29)/t16-,19-/m0/s1
InChIKeyAZCSCZNHXXJTPY-LPHOPBHVSA-N
XLogP3.37
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871190
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466318
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8956793
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2397510
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3997392
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8954630
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871493
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871499
[(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871288
[(2R)-1-amino-1-oxopropan-2-yl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524656
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524371
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871525

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 8524613) is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is CCc1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)Nc3cccc(C(C)=O)c3)CC2=O)cc1.
What is the InChIKey of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is AZCSCZNHXXJTPY-LPHOPBHVSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-4-17-8-10-21(11-9-17)26-14-19(13-22(26)28)24(30)31-16(3)23(29)25-20-7-5-6-18(12-20)15(2)27/h5-12,16,19H,4,13-14H2,1-3H3,(H,25,29)/t16-,19-/m0/s1.
What are the key properties of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 422.48 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8524613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).