4-cyclohexyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid

C28H39N5O5 — CID 46196003

IUPAC4-cyclohexyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(CC(NC(=O)NCCc2cnc[nH]2)C(=O)N2CCC(C(=O)O)(C3CCCCC3)CC2)cc1
InChIInChI=1S/C28H39N5O5/c1-38-23-9-7-20(8-10-23)17-24(32-27(37)30-14-11-22-18-29-19-31-22)25(34)33-15-12-28(13-16-33,26(35)36)21-5-3-2-4-6-21/h7-10,18-19,21,24H,2-6,11-17H2,1H3,(H,29,31)(H,35,36)(H2,30,32,37)
InChIKeyFOZJYZJFRRIRTK-UHFFFAOYSA-N
MW525.65 g/mol
LogP3.14
Rot. Bonds10

About 4-cyclohexyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid

4-cyclohexyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid (PubChem CID 46196003) has the molecular formula C28H39N5O5 and a molecular weight of 525.65 g/mol. Its IUPAC name is 4-cyclohexyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-cyclohexyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid
PubChem CID46196003
Molecular FormulaC28H39N5O5
Molecular Weight525.65 g/mol
Exact Mass525.30
IUPAC Name4-cyclohexyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(CC(NC(=O)NCCc2cnc[nH]2)C(=O)N2CCC(C(=O)O)(C3CCCCC3)CC2)cc1
InChIInChI=1S/C28H39N5O5/c1-38-23-9-7-20(8-10-23)17-24(32-27(37)30-14-11-22-18-29-19-31-22)25(34)33-15-12-28(13-16-33,26(35)36)21-5-3-2-4-6-21/h7-10,18-19,21,24H,2-6,11-17H2,1H3,(H,29,31)(H,35,36)(H2,30,32,37)
InChIKeyFOZJYZJFRRIRTK-UHFFFAOYSA-N
XLogP3.14
TPSA136.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 46194062
1-[1-(4-cyclohexyl-4-propoxypiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 46196004
1-[2-(1H-imidazol-5-yl)ethyl]-3-[3-(4-methoxyphenyl)-1-oxo-1-(4-phenylpiperidin-1-yl)propan-2-yl]urea
CID 46195446
4-cyclohexyl-1-[(2R)-3-(2,4-dichlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid
CID 90122063
3-[4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]propanoic acid
CID 71603862
N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[3-(1H-imidazol-5-yl)propylcarbamothioylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxamide
CID 46194552
ethyl 4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate
CID 46196002
1-[(2R)-1-(4-cyclohexyl-4-propoxypiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(3-methylimidazol-4-yl)ethyl]urea
CID 46194722
[4-cyclohexyl-1-[2-[[ethyl-[2-(1H-imidazol-5-yl)ethyl]carbamoyl]amino]-3-(4-methoxyphenyl)propanoyl]piperidin-4-yl] ethyl carbonate
CID 90146547
4-cyclohexyl-1-[3-(3,4-dichlorophenyl)-2-[2-(3-methylimidazol-4-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid
CID 90121969
1-[(2R)-1-(4-cyclohexyl-4-propoxypiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1-methylimidazol-4-yl)ethyl]urea
CID 46194688
4-cyclohexyl-2-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-2-phenylacetyl]piperidine-4-carboxylic acid
CID 88963775

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-cyclohexyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid (CID 46196003) is 4-cyclohexyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-cyclohexyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-cyclohexyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid is COc1ccc(CC(NC(=O)NCCc2cnc[nH]2)C(=O)N2CCC(C(=O)O)(C3CCCCC3)CC2)cc1.
What is the InChIKey of 4-cyclohexyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid?
The InChIKey is FOZJYZJFRRIRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O5/c1-38-23-9-7-20(8-10-23)17-24(32-27(37)30-14-11-22-18-29-19-31-22)25(34)33-15-12-28(13-16-33,26(35)36)21-5-3-2-4-6-21/h7-10,18-19,21,24H,2-6,11-17H2,1H3,(H,29,31)(H,35,36)(H2,30,32,37).
What are the key properties of 4-cyclohexyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid?
4-cyclohexyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid has a molecular weight of 525.65 g/mol, XLogP of 3.14, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 46196003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).