[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate

C22H28N4O4 — CID 8938981

IUPAC[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccccc1N1C[C@H](C(=O)O[C@@H](C)C(=O)Nc2c(C)nn(C)c2C)CC1=O
InChIInChI=1S/C22H28N4O4/c1-6-16-9-7-8-10-18(16)26-12-17(11-19(26)27)22(29)30-15(4)21(28)23-20-13(2)24-25(5)14(20)3/h7-10,15,17H,6,11-12H2,1-5H3,(H,23,28)/t15-,17+/m0/s1
InChIKeyGTLQEMMTHXOYHB-DOTOQJQBSA-N
MW412.49 g/mol
LogP2.52
Rot. Bonds6

About [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate

[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 8938981) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID8938981
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccccc1N1C[C@H](C(=O)O[C@@H](C)C(=O)Nc2c(C)nn(C)c2C)CC1=O
InChIInChI=1S/C22H28N4O4/c1-6-16-9-7-8-10-18(16)26-12-17(11-19(26)27)22(29)30-15(4)21(28)23-20-13(2)24-25(5)14(20)3/h7-10,15,17H,6,11-12H2,1-5H3,(H,23,28)/t15-,17+/m0/s1
InChIKeyGTLQEMMTHXOYHB-DOTOQJQBSA-N
XLogP2.52
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8881842
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411070
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8603428
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8577410
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466429
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8577414
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466422
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7798871
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8577450
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466318
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8577556
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8577486

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 8938981) is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is CCc1ccccc1N1C[C@H](C(=O)O[C@@H](C)C(=O)Nc2c(C)nn(C)c2C)CC1=O.
What is the InChIKey of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is GTLQEMMTHXOYHB-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-6-16-9-7-8-10-18(16)26-12-17(11-19(26)27)22(29)30-15(4)21(28)23-20-13(2)24-25(5)14(20)3/h7-10,15,17H,6,11-12H2,1-5H3,(H,23,28)/t15-,17+/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8938981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).