methyl 4-[[5-[2-[[1-(cyclohexylcarbamoyl)-4-(2-cyclohexylethyl)piperazine-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoate

C34H50N6O4 — CID 22958720

IUPACmethyl 4-[[5-[2-[[1-(cyclohexylcarbamoyl)-4-(2-cyclohexylethyl)piperazine-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cncc2CCNC(=O)C2CN(CCC3CCCCC3)CCN2C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C34H50N6O4/c1-44-33(42)28-14-12-27(13-15-28)23-39-25-35-22-30(39)16-18-36-32(41)31-24-38(19-17-26-8-4-2-5-9-26)20-21-40(31)34(43)37-29-10-6-3-7-11-29/h12-15,22,25-26,29,31H,2-11,16-21,23-24H2,1H3,(H,36,41)(H,37,43)
InChIKeyCXXXKOPDNCNPJA-UHFFFAOYSA-N
MW606.81 g/mol
LogP4.38
Rot. Bonds11

About methyl 4-[[5-[2-[[1-(cyclohexylcarbamoyl)-4-(2-cyclohexylethyl)piperazine-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoate

methyl 4-[[5-[2-[[1-(cyclohexylcarbamoyl)-4-(2-cyclohexylethyl)piperazine-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoate (PubChem CID 22958720) has the molecular formula C34H50N6O4 and a molecular weight of 606.81 g/mol. Its IUPAC name is methyl 4-[[5-[2-[[1-(cyclohexylcarbamoyl)-4-(2-cyclohexylethyl)piperazine-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[2-[[1-(cyclohexylcarbamoyl)-4-(2-cyclohexylethyl)piperazine-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoate
PubChem CID22958720
Molecular FormulaC34H50N6O4
Molecular Weight606.81 g/mol
Exact Mass606.39
IUPAC Namemethyl 4-[[5-[2-[[1-(cyclohexylcarbamoyl)-4-(2-cyclohexylethyl)piperazine-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cncc2CCNC(=O)C2CN(CCC3CCCCC3)CCN2C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C34H50N6O4/c1-44-33(42)28-14-12-27(13-15-28)23-39-25-35-22-30(39)16-18-36-32(41)31-24-38(19-17-26-8-4-2-5-9-26)20-21-40(31)34(43)37-29-10-6-3-7-11-29/h12-15,22,25-26,29,31H,2-11,16-21,23-24H2,1H3,(H,36,41)(H,37,43)
InChIKeyCXXXKOPDNCNPJA-UHFFFAOYSA-N
XLogP4.38
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.81
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[5-[2-[[1-(cyclohexylcarbamoyl)-4-(2-cyclohexylethyl)piperazine-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

2-N-[2-(3-benzylimidazol-4-yl)ethyl]-1-N-cyclohexyl-4-(2-cyclohexylethyl)piperazine-1,2-dicarboxamide
CID 22958783
4-benzyl-2-N-[2-[3-[(4-chlorophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide
CID 22958692
(2R)-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-[(4-hydroxyphenyl)methyl]piperazine-1,2-dicarboxamide
CID 10231601
(2R)-4-[(4-acetamidophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-4-[(4-bromophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-4-[(4-chlorophenyl)methyl]-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexylpiperazine-1,2-dicarboxamide;(2R)-2-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-[[4-(dimethylamino)phenyl]methyl]piperazine-1,2-dicarboxamide;methyl 4-[[(3R)-3-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethylcarbamoyl]-4-(cyclohexylcarbamoyl)piperazin-1-yl]methyl]benzoate
CID 159898777
4-(2-cyclohexylethyl)-N-[2-[3-[(4-methylsulfanylphenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide
CID 22958677
1-N-cyclohexyl-2-N-[2-[3-[(4-fluorophenyl)methyl]imidazol-4-yl]ethyl]piperazine-1,2-dicarboxamide
CID 22958799
N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-6-[2-(cyclohexylamino)-2-oxoethyl]-1-(2-cyclohexylethyl)-3,4,7,8-tetrahydro-2H-azocine-3-carboxamide
CID 142005050
4-[2-(3,5-dimethylphenyl)ethyl]-1-methylsulfinyl-N-[2-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide
CID 22958663
N-[2-(3-benzylimidazol-4-yl)ethyl]-1-methylsulfinyl-4-(2-phenylmethoxyethyl)piperazine-2-carboxamide
CID 22958780
(2R)-4-benzyl-1-[2-(1-carbamoylpiperidin-4-yl)acetyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperazine-2-carboxamide
CID 10210729
4-[2-(2-fluorophenyl)ethyl]-N-[2-[3-[(4-methylsulfanylphenyl)methyl]imidazol-4-yl]ethyl]-1-methylsulfonylpiperazine-2-carboxamide
CID 22958660
(6R)-4-[(4-acetamidophenyl)methyl]-6-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-N-cyclohexyl-4-azabicyclo[5.1.0]octane-1,6-dicarboxamide
CID 142004926

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[2-[[1-(cyclohexylcarbamoyl)-4-(2-cyclohexylethyl)piperazine-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[5-[2-[[1-(cyclohexylcarbamoyl)-4-(2-cyclohexylethyl)piperazine-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoate (CID 22958720) is methyl 4-[[5-[2-[[1-(cyclohexylcarbamoyl)-4-(2-cyclohexylethyl)piperazine-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[5-[2-[[1-(cyclohexylcarbamoyl)-4-(2-cyclohexylethyl)piperazine-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[5-[2-[[1-(cyclohexylcarbamoyl)-4-(2-cyclohexylethyl)piperazine-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2cncc2CCNC(=O)C2CN(CCC3CCCCC3)CCN2C(=O)NC2CCCCC2)cc1.
What is the InChIKey of methyl 4-[[5-[2-[[1-(cyclohexylcarbamoyl)-4-(2-cyclohexylethyl)piperazine-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoate?
The InChIKey is CXXXKOPDNCNPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N6O4/c1-44-33(42)28-14-12-27(13-15-28)23-39-25-35-22-30(39)16-18-36-32(41)31-24-38(19-17-26-8-4-2-5-9-26)20-21-40(31)34(43)37-29-10-6-3-7-11-29/h12-15,22,25-26,29,31H,2-11,16-21,23-24H2,1H3,(H,36,41)(H,37,43).
What are the key properties of methyl 4-[[5-[2-[[1-(cyclohexylcarbamoyl)-4-(2-cyclohexylethyl)piperazine-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoate?
methyl 4-[[5-[2-[[1-(cyclohexylcarbamoyl)-4-(2-cyclohexylethyl)piperazine-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoate has a molecular weight of 606.81 g/mol, XLogP of 4.38, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[2-[[1-(cyclohexylcarbamoyl)-4-(2-cyclohexylethyl)piperazine-2-carbonyl]amino]ethyl]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 22958720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).