[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate

C18H19ClN4O5 — CID 8958353

IUPAC[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
SMILESC[C@@H](OC(=O)CCCN1C(=O)CN(C)C1=O)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C18H19ClN4O5/c1-11(17(26)21-13-6-5-12(9-20)14(19)8-13)28-16(25)4-3-7-23-15(24)10-22(2)18(23)27/h5-6,8,11H,3-4,7,10H2,1-2H3,(H,21,26)/t11-/m1/s1
InChIKeyVXPDOHNBVNXXBD-LLVKDONJSA-N
MW406.83 g/mol
LogP1.76
Rot. Bonds7

About [(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate

[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate (PubChem CID 8958353) has the molecular formula C18H19ClN4O5 and a molecular weight of 406.83 g/mol. Its IUPAC name is [(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate.

Molecular Properties

Compound Name[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
PubChem CID8958353
Molecular FormulaC18H19ClN4O5
Molecular Weight406.83 g/mol
Exact Mass406.10
IUPAC Name[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
SMILESC[C@@H](OC(=O)CCCN1C(=O)CN(C)C1=O)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C18H19ClN4O5/c1-11(17(26)21-13-6-5-12(9-20)14(19)8-13)28-16(25)4-3-7-23-15(24)10-22(2)18(23)27/h5-6,8,11H,3-4,7,10H2,1-2H3,(H,21,26)/t11-/m1/s1
InChIKeyVXPDOHNBVNXXBD-LLVKDONJSA-N
XLogP1.76
TPSA119.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.83
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8958315
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8958318
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 9061826
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 6-acetamidohexanoate
CID 55998131
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8959386
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977688
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 8957902
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
CID 46617467
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 3-(thiophene-3-carbonylamino)propanoate
CID 55425089
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 46640717
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8958341
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 43015173

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate?
The IUPAC name of [(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate (CID 8958353) is [(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate.
What is the SMILES notation for [(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate?
The canonical SMILES for [(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate is C[C@@H](OC(=O)CCCN1C(=O)CN(C)C1=O)C(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of [(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate?
The InChIKey is VXPDOHNBVNXXBD-LLVKDONJSA-N. The full InChI is InChI=1S/C18H19ClN4O5/c1-11(17(26)21-13-6-5-12(9-20)14(19)8-13)28-16(25)4-3-7-23-15(24)10-22(2)18(23)27/h5-6,8,11H,3-4,7,10H2,1-2H3,(H,21,26)/t11-/m1/s1.
What are the key properties of [(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate?
[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate has a molecular weight of 406.83 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate is sourced from PubChem (CID 8958353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).