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

C21H27FN4O4 — CID 8751044

IUPAC[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c1ccccc1F)C(C)C
InChIInChI=1S/C21H27FN4O4/c1-11(2)17(23-20(28)15-9-7-8-10-16(15)22)21(29)30-14(5)19(27)24-18-12(3)25-26(6)13(18)4/h7-11,14,17H,1-6H3,(H,23,28)(H,24,27)/t14-,17-/m0/s1
InChIKeyNPYAISTUVOVGDM-YOEHRIQHSA-N
MW418.47 g/mol
LogP2.50
Rot. Bonds7

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

[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate (PubChem CID 8751044) has the molecular formula C21H27FN4O4 and a molecular weight of 418.47 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
PubChem CID8751044
Molecular FormulaC21H27FN4O4
Molecular Weight418.47 g/mol
Exact Mass418.20
IUPAC Name[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c1ccccc1F)C(C)C
InChIInChI=1S/C21H27FN4O4/c1-11(2)17(23-20(28)15-9-7-8-10-16(15)22)21(29)30-14(5)19(27)24-18-12(3)25-26(6)13(18)4/h7-11,14,17H,1-6H3,(H,23,28)(H,24,27)/t14-,17-/m0/s1
InChIKeyNPYAISTUVOVGDM-YOEHRIQHSA-N
XLogP2.50
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 8742121
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848402
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 9400164
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 7567588
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-methylbenzoate
CID 8649378
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-hydroxybenzoate
CID 55405158
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-phenoxypropanoate
CID 8653227
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8742219
2-fluoro-N-[3-methyl-1-[(1-methylpyrazol-3-yl)amino]-1-oxobutan-2-yl]benzamide
CID 51237886
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-methylsulfonylbenzoate
CID 8886847
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11935217
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 18276104

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate (CID 8751044) is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate is Cc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c1ccccc1F)C(C)C.
What is the InChIKey of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is NPYAISTUVOVGDM-YOEHRIQHSA-N. The full InChI is InChI=1S/C21H27FN4O4/c1-11(2)17(23-20(28)15-9-7-8-10-16(15)22)21(29)30-14(5)19(27)24-18-12(3)25-26(6)13(18)4/h7-11,14,17H,1-6H3,(H,23,28)(H,24,27)/t14-,17-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate?
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 418.47 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 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] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 8751044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).