(2-oxo-2-pyrrolidin-1-ylethyl) (2R)-2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate

C21H25ClFN5O4 — CID 164526941

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) (2R)-2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate
SMILESCCn1ncc(Cl)c1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)OCC(=O)N2CCCC2)c1
InChIInChI=1S/C21H25ClFN5O4/c1-2-28-19(16(22)10-26-28)13-7-14(9-15(23)8-13)20(30)25-11-17(24)21(31)32-12-18(29)27-5-3-4-6-27/h7-10,17H,2-6,11-12,24H2,1H3,(H,25,30)/t17-/m1/s1
InChIKeyTUWNYIXZVDLBKN-QGZVFWFLSA-N
MW465.91 g/mol
LogP1.59
Rot. Bonds8

About (2-oxo-2-pyrrolidin-1-ylethyl) (2R)-2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate

(2-oxo-2-pyrrolidin-1-ylethyl) (2R)-2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate (PubChem CID 164526941) has the molecular formula C21H25ClFN5O4 and a molecular weight of 465.91 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) (2R)-2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) (2R)-2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate
PubChem CID164526941
Molecular FormulaC21H25ClFN5O4
Molecular Weight465.91 g/mol
Exact Mass465.16
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) (2R)-2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate
SMILESCCn1ncc(Cl)c1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)OCC(=O)N2CCCC2)c1
InChIInChI=1S/C21H25ClFN5O4/c1-2-28-19(16(22)10-26-28)13-7-14(9-15(23)8-13)20(30)25-11-17(24)21(31)32-12-18(29)27-5-3-4-6-27/h7-10,17H,2-6,11-12,24H2,1H3,(H,25,30)/t17-/m1/s1
InChIKeyTUWNYIXZVDLBKN-QGZVFWFLSA-N
XLogP1.59
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.91
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2-oxo-2-pyrrolidin-1-ylethyl) 2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate
CID 167117426
phenyl 2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate
CID 167117374
(2R)-2-amino-3-[[3-[4-(difluoromethyl)-1-propylpyrazol-5-yl]-5-fluorobenzoyl]amino]propanoic acid
CID 164527065
2-amino-3-[[3-(3-ethylimidazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid
CID 164527008
3-[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]-5-fluorobenzoic acid
CID 164527031
3-[[3-(4-chloro-1-methylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoic acid
CID 164527745
ethyl (2R)-2-amino-3-[[3-(2-ethylphenyl)-5-fluorobenzoyl]amino]propanoate
CID 164527000
methyl 2-amino-3-[[3-(3-ethyl-1,2-thiazol-4-yl)-5-fluorobenzoyl]amino]propanoate
CID 167117347
methyl 2-amino-3-[[3-(2-ethylfuran-3-yl)-5-fluorobenzoyl]amino]propanoate
CID 167117372
(2R)-2-amino-3-[[3-(5-ethyl-1,2-oxazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid
CID 164526780
(2R)-2-amino-3-[[3-(5-tert-butyl-1,2-oxazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid
CID 164527264
(2R)-2-amino-3-[[3-fluoro-5-[4-(methoxymethyl)-1-methylpyrazol-3-yl]benzoyl]amino]propanoic acid
CID 164527223

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) (2R)-2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) (2R)-2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate (CID 164526941) is (2-oxo-2-pyrrolidin-1-ylethyl) (2R)-2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) (2R)-2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) (2R)-2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate is CCn1ncc(Cl)c1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)OCC(=O)N2CCCC2)c1.
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) (2R)-2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate?
The InChIKey is TUWNYIXZVDLBKN-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25ClFN5O4/c1-2-28-19(16(22)10-26-28)13-7-14(9-15(23)8-13)20(30)25-11-17(24)21(31)32-12-18(29)27-5-3-4-6-27/h7-10,17H,2-6,11-12,24H2,1H3,(H,25,30)/t17-/m1/s1.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) (2R)-2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate?
(2-oxo-2-pyrrolidin-1-ylethyl) (2R)-2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate has a molecular weight of 465.91 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) (2R)-2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate is sourced from PubChem (CID 164526941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).