[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate

C20H22N4O5 — CID 8849577

IUPAC[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C20H22N4O5/c1-11-18(12(2)23(4)22-11)21-19(27)13(3)29-20(28)14-6-5-7-15(10-14)24-16(25)8-9-17(24)26/h5-7,10,13H,8-9H2,1-4H3,(H,21,27)/t13-/m0/s1
InChIKeyUPJYMVHBEMHBLT-ZDUSSCGKSA-N
MW398.42 g/mol
LogP1.87
Rot. Bonds5

About [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate

[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 8849577) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID8849577
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C20H22N4O5/c1-11-18(12(2)23(4)22-11)21-19(27)13(3)29-20(28)14-6-5-7-15(10-14)24-16(25)8-9-17(24)26/h5-7,10,13H,8-9H2,1-4H3,(H,21,27)/t13-/m0/s1
InChIKeyUPJYMVHBEMHBLT-ZDUSSCGKSA-N
XLogP1.87
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8732340
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-methoxybenzoate
CID 8648379
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-phenoxybenzoate
CID 8648609
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] pyridine-3-carboxylate
CID 8647499
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8732257
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,4-dichlorobenzoate
CID 8935759
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,4-difluorobenzoate
CID 8653449
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8649207
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8731909
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3,5-difluorobenzoate
CID 8849083
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55307143
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55420479

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 8849577) is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate is Cc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)c1cccc(N2C(=O)CCC2=O)c1.
What is the InChIKey of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is UPJYMVHBEMHBLT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-11-18(12(2)23(4)22-11)21-19(27)13(3)29-20(28)14-6-5-7-15(10-14)24-16(25)8-9-17(24)26/h5-7,10,13H,8-9H2,1-4H3,(H,21,27)/t13-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate?
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 398.42 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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] 3-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 8849577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).