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

C20H24N4O5 — CID 9487087

IUPAC[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCCCC[C@@]1(C)NC(=O)N(CC(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)C1=O
InChIInChI=1S/C20H24N4O5/c1-4-5-9-20(3)18(27)24(19(28)23-20)12-16(25)29-13(2)17(26)22-15-8-6-7-14(10-15)11-21/h6-8,10,13H,4-5,9,12H2,1-3H3,(H,22,26)(H,23,28)/t13-,20-/m1/s1
InChIKeyXWKYPBRPAGQKNL-ZUOKHONESA-N
MW400.44 g/mol
LogP1.93
Rot. Bonds8

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

[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate (PubChem CID 9487087) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate.

Molecular Properties

Compound Name[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
PubChem CID9487087
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Name[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCCCC[C@@]1(C)NC(=O)N(CC(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)C1=O
InChIInChI=1S/C20H24N4O5/c1-4-5-9-20(3)18(27)24(19(28)23-20)12-16(25)29-13(2)17(26)22-15-8-6-7-14(10-15)11-21/h6-8,10,13H,4-5,9,12H2,1-3H3,(H,22,26)(H,23,28)/t13-,20-/m1/s1
InChIKeyXWKYPBRPAGQKNL-ZUOKHONESA-N
XLogP1.93
TPSA128.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793526
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 9486544
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793599
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793598
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 8571849
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793552
N-(3-cyanophenyl)-2-[(4R)-4-methyl-4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 2081777
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 8571706
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 8571925
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 8957902
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 8571771
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793615

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The IUPAC name of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate (CID 9487087) is [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate.
What is the SMILES notation for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The canonical SMILES for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate is CCCC[C@@]1(C)NC(=O)N(CC(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)C1=O.
What is the InChIKey of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The InChIKey is XWKYPBRPAGQKNL-ZUOKHONESA-N. The full InChI is InChI=1S/C20H24N4O5/c1-4-5-9-20(3)18(27)24(19(28)23-20)12-16(25)29-13(2)17(26)22-15-8-6-7-14(10-15)11-21/h6-8,10,13H,4-5,9,12H2,1-3H3,(H,22,26)(H,23,28)/t13-,20-/m1/s1.
What are the key properties of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate has a molecular weight of 400.44 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 9487087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).