[2-(1-adamantylmethylamino)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate

C21H31N3O5 — CID 8658096

IUPAC[2-(1-adamantylmethylamino)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
SMILESCC1(C)NC(=O)N(CCC(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)C1=O
InChIInChI=1S/C21H31N3O5/c1-20(2)18(27)24(19(28)23-20)4-3-17(26)29-11-16(25)22-12-21-8-13-5-14(9-21)7-15(6-13)10-21/h13-15H,3-12H2,1-2H3,(H,22,25)(H,23,28)
InChIKeyBSEKNABPYBSIJU-UHFFFAOYSA-N
MW405.50 g/mol
LogP1.58
Rot. Bonds7

About [2-(1-adamantylmethylamino)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate

[2-(1-adamantylmethylamino)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate (PubChem CID 8658096) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is [2-(1-adamantylmethylamino)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate.

Molecular Properties

Compound Name[2-(1-adamantylmethylamino)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
PubChem CID8658096
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Name[2-(1-adamantylmethylamino)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
SMILESCC1(C)NC(=O)N(CCC(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)C1=O
InChIInChI=1S/C21H31N3O5/c1-20(2)18(27)24(19(28)23-20)4-3-17(26)29-11-16(25)22-12-21-8-13-5-14(9-21)7-15(6-13)10-21/h13-15H,3-12H2,1-2H3,(H,22,25)(H,23,28)
InChIKeyBSEKNABPYBSIJU-UHFFFAOYSA-N
XLogP1.58
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-adamantyl)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8656894
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8657693
N-(1-adamantylmethyl)-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanamide
CID 17472285
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 46814950
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8631154
[2-(4-chloroanilino)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8656733
[2-(1-adamantylmethylamino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8735075
2-[2-[2-[4-(1-adamantylmethylamino)-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl 4-(1-adamantylmethylamino)-4-oxobutanoate
CID 123176729
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8658042
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8656704
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8658065
3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-methylpropanamide
CID 60656567

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate?
The IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate (CID 8658096) is [2-(1-adamantylmethylamino)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate.
What is the SMILES notation for [2-(1-adamantylmethylamino)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate?
The canonical SMILES for [2-(1-adamantylmethylamino)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate is CC1(C)NC(=O)N(CCC(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)C1=O.
What is the InChIKey of [2-(1-adamantylmethylamino)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate?
The InChIKey is BSEKNABPYBSIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-20(2)18(27)24(19(28)23-20)4-3-17(26)29-11-16(25)22-12-21-8-13-5-14(9-21)7-15(6-13)10-21/h13-15H,3-12H2,1-2H3,(H,22,25)(H,23,28).
What are the key properties of [2-(1-adamantylmethylamino)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate?
[2-(1-adamantylmethylamino)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate has a molecular weight of 405.50 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylmethylamino)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate is sourced from PubChem (CID 8658096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).