[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(5-phenylfuran-2-yl)propanoate

C22H25N3O4 — CID 8934875

IUPAC[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(5-phenylfuran-2-yl)propanoate
SMILESCc1nn(C)c(C)c1NC(=O)[C@@H](C)OC(=O)CCc1ccc(-c2ccccc2)o1
InChIInChI=1S/C22H25N3O4/c1-14-21(15(2)25(4)24-14)23-22(27)16(3)28-20(26)13-11-18-10-12-19(29-18)17-8-6-5-7-9-17/h5-10,12,16H,11,13H2,1-4H3,(H,23,27)/t16-/m1/s1
InChIKeyMVMKOEHCQGADFS-MRXNPFEDSA-N
MW395.46 g/mol
LogP3.80
Rot. Bonds7

About [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(5-phenylfuran-2-yl)propanoate

[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(5-phenylfuran-2-yl)propanoate (PubChem CID 8934875) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(5-phenylfuran-2-yl)propanoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(5-phenylfuran-2-yl)propanoate
PubChem CID8934875
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(5-phenylfuran-2-yl)propanoate
SMILESCc1nn(C)c(C)c1NC(=O)[C@@H](C)OC(=O)CCc1ccc(-c2ccccc2)o1
InChIInChI=1S/C22H25N3O4/c1-14-21(15(2)25(4)24-14)23-22(27)16(3)28-20(26)13-11-18-10-12-19(29-18)17-8-6-5-7-9-17/h5-10,12,16H,11,13H2,1-4H3,(H,23,27)/t16-/m1/s1
InChIKeyMVMKOEHCQGADFS-MRXNPFEDSA-N
XLogP3.80
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-phenylpropanoate
CID 55404984
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate
CID 18230514
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 46660046
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-methylphenyl)acetate
CID 8935155
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(2-methylphenoxy)propanoate
CID 8750974
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylphenyl)acetate
CID 55404638
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylphenyl)acetate
CID 8972382
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 8882774
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(2-phenoxyacetyl)amino]acetate
CID 55405256
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-methylphenoxy)acetate
CID 8651975
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4-tert-butylphenoxy)propanoate
CID 8744157
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-fluorophenyl)acetate
CID 55405117

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(5-phenylfuran-2-yl)propanoate?
The IUPAC name of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(5-phenylfuran-2-yl)propanoate (CID 8934875) is [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(5-phenylfuran-2-yl)propanoate.
What is the SMILES notation for [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(5-phenylfuran-2-yl)propanoate?
The canonical SMILES for [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(5-phenylfuran-2-yl)propanoate is Cc1nn(C)c(C)c1NC(=O)[C@@H](C)OC(=O)CCc1ccc(-c2ccccc2)o1.
What is the InChIKey of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(5-phenylfuran-2-yl)propanoate?
The InChIKey is MVMKOEHCQGADFS-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-14-21(15(2)25(4)24-14)23-22(27)16(3)28-20(26)13-11-18-10-12-19(29-18)17-8-6-5-7-9-17/h5-10,12,16H,11,13H2,1-4H3,(H,23,27)/t16-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(5-phenylfuran-2-yl)propanoate?
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(5-phenylfuran-2-yl)propanoate has a molecular weight of 395.46 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(5-phenylfuran-2-yl)propanoate is sourced from PubChem (CID 8934875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).