methyl 4-[[2-[3-[(1S,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate

C20H23N3O6 — CID 7800548

IUPACmethyl 4-[[2-[3-[(1S,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2C(=O)C(=O)N([C@H]3CCCC[C@@H]3C)C2=O)cc1
InChIInChI=1S/C20H23N3O6/c1-12-5-3-4-6-15(12)23-18(26)17(25)22(20(23)28)11-16(24)21-14-9-7-13(8-10-14)19(27)29-2/h7-10,12,15H,3-6,11H2,1-2H3,(H,21,24)/t12-,15-/m0/s1
InChIKeyQRYLVOOPXYHSPZ-WFASDCNBSA-N
MW401.42 g/mol
LogP1.78
Rot. Bonds5

About methyl 4-[[2-[3-[(1S,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate

methyl 4-[[2-[3-[(1S,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate (PubChem CID 7800548) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is methyl 4-[[2-[3-[(1S,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[3-[(1S,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate
PubChem CID7800548
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Namemethyl 4-[[2-[3-[(1S,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2C(=O)C(=O)N([C@H]3CCCC[C@@H]3C)C2=O)cc1
InChIInChI=1S/C20H23N3O6/c1-12-5-3-4-6-15(12)23-18(26)17(25)22(20(23)28)11-16(24)21-14-9-7-13(8-10-14)19(27)29-2/h7-10,12,15H,3-6,11H2,1-2H3,(H,21,24)/t12-,15-/m0/s1
InChIKeyQRYLVOOPXYHSPZ-WFASDCNBSA-N
XLogP1.78
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[3-[(1S,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(4-acetamidophenyl)-2-[3-[(1S,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7800665
2-[3-[(1S,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]-N-phenylacetamide
CID 7800483
2-[3-[(1S,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]-N-(4-nitrophenyl)acetamide
CID 7800668
N-(3,4-dichlorophenyl)-2-[3-[(1S,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7800329
N-(3-fluoro-4-methylphenyl)-2-[3-[(1R,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7799767
N-(1,3-benzodioxol-5-yl)-2-[3-[(1R,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7800454
N-(2,6-dimethylphenyl)-2-[3-[(1S,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7800366
N-(2,6-dimethylphenyl)-2-[3-[(1R,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7800363
N-methyl-2-[3-[(1S,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7800024
N-(2-bromophenyl)-2-[3-[(1R,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 39951715
ethyl 2-[[2-[3-[(1R,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate
CID 7800605
2-[3-[(1R,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]-N-(3-nitrophenyl)acetamide
CID 7800627

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3-[(1S,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[3-[(1S,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate (CID 7800548) is methyl 4-[[2-[3-[(1S,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[3-[(1S,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[3-[(1S,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN2C(=O)C(=O)N([C@H]3CCCC[C@@H]3C)C2=O)cc1.
What is the InChIKey of methyl 4-[[2-[3-[(1S,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate?
The InChIKey is QRYLVOOPXYHSPZ-WFASDCNBSA-N. The full InChI is InChI=1S/C20H23N3O6/c1-12-5-3-4-6-15(12)23-18(26)17(25)22(20(23)28)11-16(24)21-14-9-7-13(8-10-14)19(27)29-2/h7-10,12,15H,3-6,11H2,1-2H3,(H,21,24)/t12-,15-/m0/s1.
What are the key properties of methyl 4-[[2-[3-[(1S,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate?
methyl 4-[[2-[3-[(1S,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate has a molecular weight of 401.42 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[3-[(1S,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 7800548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).