[4-cyclohexyl-1-[(2R)-2-[2-(3-methylimidazol-4-yl)ethylcarbamoylamino]-3-phenylpropanoyl]piperidin-4-yl] ethyl carbonate

C30H43N5O5 — CID 90146526

IUPAC[4-cyclohexyl-1-[(2R)-2-[2-(3-methylimidazol-4-yl)ethylcarbamoylamino]-3-phenylpropanoyl]piperidin-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)NCCc2cncn2C)CC1
InChIInChI=1S/C30H43N5O5/c1-3-39-29(38)40-30(24-12-8-5-9-13-24)15-18-35(19-16-30)27(36)26(20-23-10-6-4-7-11-23)33-28(37)32-17-14-25-21-31-22-34(25)2/h4,6-7,10-11,21-22,24,26H,3,5,8-9,12-20H2,1-2H3,(H2,32,33,37)/t26-/m1/s1
InChIKeyLVRHRTZAZJLEPU-AREMUKBSSA-N
MW553.70 g/mol
LogP3.99
Rot. Bonds10

About [4-cyclohexyl-1-[(2R)-2-[2-(3-methylimidazol-4-yl)ethylcarbamoylamino]-3-phenylpropanoyl]piperidin-4-yl] ethyl carbonate

[4-cyclohexyl-1-[(2R)-2-[2-(3-methylimidazol-4-yl)ethylcarbamoylamino]-3-phenylpropanoyl]piperidin-4-yl] ethyl carbonate (PubChem CID 90146526) has the molecular formula C30H43N5O5 and a molecular weight of 553.70 g/mol. Its IUPAC name is [4-cyclohexyl-1-[(2R)-2-[2-(3-methylimidazol-4-yl)ethylcarbamoylamino]-3-phenylpropanoyl]piperidin-4-yl] ethyl carbonate.

Molecular Properties

Compound Name[4-cyclohexyl-1-[(2R)-2-[2-(3-methylimidazol-4-yl)ethylcarbamoylamino]-3-phenylpropanoyl]piperidin-4-yl] ethyl carbonate
PubChem CID90146526
Molecular FormulaC30H43N5O5
Molecular Weight553.70 g/mol
Exact Mass553.33
IUPAC Name[4-cyclohexyl-1-[(2R)-2-[2-(3-methylimidazol-4-yl)ethylcarbamoylamino]-3-phenylpropanoyl]piperidin-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)NCCc2cncn2C)CC1
InChIInChI=1S/C30H43N5O5/c1-3-39-29(38)40-30(24-12-8-5-9-13-24)15-18-35(19-16-30)27(36)26(20-23-10-6-4-7-11-23)33-28(37)32-17-14-25-21-31-22-34(25)2/h4,6-7,10-11,21-22,24,26H,3,5,8-9,12-20H2,1-2H3,(H2,32,33,37)/t26-/m1/s1
InChIKeyLVRHRTZAZJLEPU-AREMUKBSSA-N
XLogP3.99
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.70
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[3-(3,4-dichlorophenyl)-2-[2-(3-methylimidazol-4-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid
CID 90121969
3-[1-[(2R)-3-(4-chlorophenyl)-2-[2-(3-methylimidazol-4-yl)ethylcarbamothioylamino]propanoyl]-4-cyclohexylpiperidin-4-yl]propanoic acid
CID 71604139
[4-cyclohexyl-1-[2-[[ethyl-[2-(1H-imidazol-5-yl)ethyl]carbamoyl]amino]-3-(4-methoxyphenyl)propanoyl]piperidin-4-yl] ethyl carbonate
CID 90146547
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-[(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-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 46196003
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
ethyl 4-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate
CID 46196002
4-cyclohexyl-1-[(2R)-3-(2,4-dichlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid
CID 90122063
2-amino-N-[1-[3-[2-(diethylamino)ethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxo-3-phenylpropan-2-yl]-3-(3-methylimidazol-4-yl)propanamide
CID 76732527
1-[2-(1H-imidazol-5-yl)ethyl]-3-[3-(4-methoxyphenyl)-1-oxo-1-(4-phenylpiperidin-1-yl)propan-2-yl]urea
CID 46195446

Frequently Asked Questions

What is the IUPAC name of [4-cyclohexyl-1-[(2R)-2-[2-(3-methylimidazol-4-yl)ethylcarbamoylamino]-3-phenylpropanoyl]piperidin-4-yl] ethyl carbonate?
The IUPAC name of [4-cyclohexyl-1-[(2R)-2-[2-(3-methylimidazol-4-yl)ethylcarbamoylamino]-3-phenylpropanoyl]piperidin-4-yl] ethyl carbonate (CID 90146526) is [4-cyclohexyl-1-[(2R)-2-[2-(3-methylimidazol-4-yl)ethylcarbamoylamino]-3-phenylpropanoyl]piperidin-4-yl] ethyl carbonate.
What is the SMILES notation for [4-cyclohexyl-1-[(2R)-2-[2-(3-methylimidazol-4-yl)ethylcarbamoylamino]-3-phenylpropanoyl]piperidin-4-yl] ethyl carbonate?
The canonical SMILES for [4-cyclohexyl-1-[(2R)-2-[2-(3-methylimidazol-4-yl)ethylcarbamoylamino]-3-phenylpropanoyl]piperidin-4-yl] ethyl carbonate is CCOC(=O)OC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)NCCc2cncn2C)CC1.
What is the InChIKey of [4-cyclohexyl-1-[(2R)-2-[2-(3-methylimidazol-4-yl)ethylcarbamoylamino]-3-phenylpropanoyl]piperidin-4-yl] ethyl carbonate?
The InChIKey is LVRHRTZAZJLEPU-AREMUKBSSA-N. The full InChI is InChI=1S/C30H43N5O5/c1-3-39-29(38)40-30(24-12-8-5-9-13-24)15-18-35(19-16-30)27(36)26(20-23-10-6-4-7-11-23)33-28(37)32-17-14-25-21-31-22-34(25)2/h4,6-7,10-11,21-22,24,26H,3,5,8-9,12-20H2,1-2H3,(H2,32,33,37)/t26-/m1/s1.
What are the key properties of [4-cyclohexyl-1-[(2R)-2-[2-(3-methylimidazol-4-yl)ethylcarbamoylamino]-3-phenylpropanoyl]piperidin-4-yl] ethyl carbonate?
[4-cyclohexyl-1-[(2R)-2-[2-(3-methylimidazol-4-yl)ethylcarbamoylamino]-3-phenylpropanoyl]piperidin-4-yl] ethyl carbonate has a molecular weight of 553.70 g/mol, XLogP of 3.99, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclohexyl-1-[(2R)-2-[2-(3-methylimidazol-4-yl)ethylcarbamoylamino]-3-phenylpropanoyl]piperidin-4-yl] ethyl carbonate is sourced from PubChem (CID 90146526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).