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

C21H22ClN3O4 — CID 7871525

IUPAC[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)Nc3ccc(Cl)cn3)CC2=O)cc1
InChIInChI=1S/C21H22ClN3O4/c1-3-14-4-7-17(8-5-14)25-12-15(10-19(25)26)21(28)29-13(2)20(27)24-18-9-6-16(22)11-23-18/h4-9,11,13,15H,3,10,12H2,1-2H3,(H,23,24,27)/t13-,15-/m0/s1
InChIKeyUZGAQPYTQNBFEB-ZFWWWQNUSA-N
MW415.88 g/mol
LogP3.22
Rot. Bonds6

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

[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7871525) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7871525
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Name[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)Nc3ccc(Cl)cn3)CC2=O)cc1
InChIInChI=1S/C21H22ClN3O4/c1-3-14-4-7-17(8-5-14)25-12-15(10-19(25)26)21(28)29-13(2)20(27)24-18-9-6-16(22)11-23-18/h4-9,11,13,15H,3,10,12H2,1-2H3,(H,23,24,27)/t13-,15-/m0/s1
InChIKeyUZGAQPYTQNBFEB-ZFWWWQNUSA-N
XLogP3.22
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate with MolForge

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Related Compounds

[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8956793
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871499
(3R)-N-(5-chloro-2-pyridinyl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7264040
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871493
[(2R)-1-amino-1-oxopropan-2-yl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524656
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524613
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8954630
(4-ethylphenyl) (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057558
[(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
[1-(azepan-1-yl)-1-oxopropan-2-yl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55422444
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 42981695

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 7871525) is [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(2S)-1-[(5-chloro-2-pyridinyl)amino]-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)Nc3ccc(Cl)cn3)CC2=O)cc1.
What is the InChIKey of [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is UZGAQPYTQNBFEB-ZFWWWQNUSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c1-3-14-4-7-17(8-5-14)25-12-15(10-19(25)26)21(28)29-13(2)20(27)24-18-9-6-16(22)11-23-18/h4-9,11,13,15H,3,10,12H2,1-2H3,(H,23,24,27)/t13-,15-/m0/s1.
What are the key properties of [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 415.88 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7871525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).