(4S,5R)-1-[(2S)-2-bromo-4-phenylbutanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one

C21H23BrN2O2 — CID 139179430

IUPAC(4S,5R)-1-[(2S)-2-bromo-4-phenylbutanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
SMILESC[C@H]1[C@@H](c2ccccc2)N(C(=O)[C@@H](Br)CCc2ccccc2)C(=O)N1C
InChIInChI=1S/C21H23BrN2O2/c1-15-19(17-11-7-4-8-12-17)24(21(26)23(15)2)20(25)18(22)14-13-16-9-5-3-6-10-16/h3-12,15,18-19H,13-14H2,1-2H3/t15-,18-,19-/m0/s1
InChIKeyQIISGWORGDXJST-SNRMKQJTSA-N
MW415.33 g/mol
LogP4.41
Rot. Bonds5

About (4S,5R)-1-[(2S)-2-bromo-4-phenylbutanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one

(4S,5R)-1-[(2S)-2-bromo-4-phenylbutanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one (PubChem CID 139179430) has the molecular formula C21H23BrN2O2 and a molecular weight of 415.33 g/mol. Its IUPAC name is (4S,5R)-1-[(2S)-2-bromo-4-phenylbutanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-1-[(2S)-2-bromo-4-phenylbutanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
PubChem CID139179430
Molecular FormulaC21H23BrN2O2
Molecular Weight415.33 g/mol
Exact Mass414.09
IUPAC Name(4S,5R)-1-[(2S)-2-bromo-4-phenylbutanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
SMILESC[C@H]1[C@@H](c2ccccc2)N(C(=O)[C@@H](Br)CCc2ccccc2)C(=O)N1C
InChIInChI=1S/C21H23BrN2O2/c1-15-19(17-11-7-4-8-12-17)24(21(26)23(15)2)20(25)18(22)14-13-16-9-5-3-6-10-16/h3-12,15,18-19H,13-14H2,1-2H3/t15-,18-,19-/m0/s1
InChIKeyQIISGWORGDXJST-SNRMKQJTSA-N
XLogP4.41
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-1-(2,2-dibromoacetyl)-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 11047406
(4S,5R)-1-(2-bromopropanoyl)-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 11110159
(4R,5S)-1,5-dimethyl-3-[(2S)-2-methylpentanoyl]-4-phenylimidazolidin-2-one
CID 11098197
(4S,5R)-1-[(2R)-2-(benzylamino)butanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 11024926
(4S,5R)-1-[(2S,3R)-2-(dibenzylamino)-3-hydroxyhexanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 101112774
(4S,5R)-1-[(2S)-2-amino-5-methylhex-4-enoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 10686826
1-(2,2-dimethylpropanoyl)-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 59519611
(4S,5R)-1-[(2R,3R)-2-(dibenzylamino)-3-(furan-2-yl)-3-hydroxypropanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 101112776
(4S,5R)-1-[(2S)-2-amino-3-(1,3-benzodioxol-5-yl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 10571887
(4S,5R)-1-[(2R)-2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 177383816
N-[2-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-2-oxoethyl]-N-formylformamide
CID 101112759
(4S,5R)-1,5-dimethyl-3-[(E)-4-methylpent-2-enoyl]-4-phenylimidazolidin-2-one
CID 11087392

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-[(2S)-2-bromo-4-phenylbutanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one?
The IUPAC name of (4S,5R)-1-[(2S)-2-bromo-4-phenylbutanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one (CID 139179430) is (4S,5R)-1-[(2S)-2-bromo-4-phenylbutanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one.
What is the SMILES notation for (4S,5R)-1-[(2S)-2-bromo-4-phenylbutanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one?
The canonical SMILES for (4S,5R)-1-[(2S)-2-bromo-4-phenylbutanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one is C[C@H]1[C@@H](c2ccccc2)N(C(=O)[C@@H](Br)CCc2ccccc2)C(=O)N1C.
What is the InChIKey of (4S,5R)-1-[(2S)-2-bromo-4-phenylbutanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one?
The InChIKey is QIISGWORGDXJST-SNRMKQJTSA-N. The full InChI is InChI=1S/C21H23BrN2O2/c1-15-19(17-11-7-4-8-12-17)24(21(26)23(15)2)20(25)18(22)14-13-16-9-5-3-6-10-16/h3-12,15,18-19H,13-14H2,1-2H3/t15-,18-,19-/m0/s1.
What are the key properties of (4S,5R)-1-[(2S)-2-bromo-4-phenylbutanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one?
(4S,5R)-1-[(2S)-2-bromo-4-phenylbutanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one has a molecular weight of 415.33 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-[(2S)-2-bromo-4-phenylbutanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one is sourced from PubChem (CID 139179430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).