ethyl 1-[(2S)-3-(4-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]-4-cyclohexylpiperidine-4-carboxylate;ethyl 1-[(2R)-3-(4-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]-4-cyclohexylpiperidine-4-carboxylate

C58H80Cl2N10O8 — CID 87370230

IUPACethyl 1-[(2S)-3-(4-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]-4-cyclohexylpiperidine-4-carboxylate;ethyl 1-[(2R)-3-(4-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]-4-cyclohexylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)NCCc2cnc[nH]2)CC1.CCOC(=O)C1(C2CCCCC2)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)NCCc2cnc[nH]2)CC1
InChIInChI=1S/2C29H40ClN5O4/c2*1-2-39-27(37)29(22-6-4-3-5-7-22)13-16-35(17-14-29)26(36)25(18-21-8-10-23(30)11-9-21)34-28(38)32-15-12-24-19-31-20-33-24/h2*8-11,19-20,22,25H,2-7,12-18H2,1H3,(H,31,33)(H2,32,34,38)/t2*25-/m10/s1
InChIKeyCQEFWHKPXSSJFV-XMVNQWBZSA-N
MW1116.25 g/mol
LogP8.54
Rot. Bonds20

About ethyl 1-[(2S)-3-(4-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]-4-cyclohexylpiperidine-4-carboxylate;ethyl 1-[(2R)-3-(4-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]-4-cyclohexylpiperidine-4-carboxylate

ethyl 1-[(2S)-3-(4-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]-4-cyclohexylpiperidine-4-carboxylate;ethyl 1-[(2R)-3-(4-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]-4-cyclohexylpiperidine-4-carboxylate (PubChem CID 87370230) has the molecular formula C58H80Cl2N10O8 and a molecular weight of 1116.25 g/mol. Its IUPAC name is ethyl 1-[(2S)-3-(4-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]-4-cyclohexylpiperidine-4-carboxylate;ethyl 1-[(2R)-3-(4-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]-4-cyclohexylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S)-3-(4-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]-4-cyclohexylpiperidine-4-carboxylate;ethyl 1-[(2R)-3-(4-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]-4-cyclohexylpiperidine-4-carboxylate
PubChem CID87370230
Molecular FormulaC58H80Cl2N10O8
Molecular Weight1116.25 g/mol
Exact Mass1114.55
IUPAC Nameethyl 1-[(2S)-3-(4-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]-4-cyclohexylpiperidine-4-carboxylate;ethyl 1-[(2R)-3-(4-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]-4-cyclohexylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)NCCc2cnc[nH]2)CC1.CCOC(=O)C1(C2CCCCC2)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)NCCc2cnc[nH]2)CC1
InChIInChI=1S/2C29H40ClN5O4/c2*1-2-39-27(37)29(22-6-4-3-5-7-22)13-16-35(17-14-29)26(36)25(18-21-8-10-23(30)11-9-21)34-28(38)32-15-12-24-19-31-20-33-24/h2*8-11,19-20,22,25H,2-7,12-18H2,1H3,(H,31,33)(H2,32,34,38)/t2*25-/m10/s1
InChIKeyCQEFWHKPXSSJFV-XMVNQWBZSA-N
XLogP8.54
TPSA232.84 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001116.25
LogP ≤ 58.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze ethyl 1-[(2S)-3-(4-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]-4-cyclohexylpiperidine-4-carboxylate;ethyl 1-[(2R)-3-(4-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]-4-cyclohexylpiperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-3-(4-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]-4-cyclohexylpiperidine-4-carboxylate;ethyl 1-[(2R)-3-(4-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]-4-cyclohexylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2S)-3-(4-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]-4-cyclohexylpiperidine-4-carboxylate;ethyl 1-[(2R)-3-(4-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]-4-cyclohexylpiperidine-4-carboxylate (CID 87370230) is ethyl 1-[(2S)-3-(4-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]-4-cyclohexylpiperidine-4-carboxylate;ethyl 1-[(2R)-3-(4-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]-4-cyclohexylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2S)-3-(4-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]-4-cyclohexylpiperidine-4-carboxylate;ethyl 1-[(2R)-3-(4-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]-4-cyclohexylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2S)-3-(4-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]-4-cyclohexylpiperidine-4-carboxylate;ethyl 1-[(2R)-3-(4-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]-4-cyclohexylpiperidine-4-carboxylate is CCOC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)NCCc2cnc[nH]2)CC1.CCOC(=O)C1(C2CCCCC2)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)NCCc2cnc[nH]2)CC1.
What is the InChIKey of ethyl 1-[(2S)-3-(4-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]-4-cyclohexylpiperidine-4-carboxylate;ethyl 1-[(2R)-3-(4-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]-4-cyclohexylpiperidine-4-carboxylate?
The InChIKey is CQEFWHKPXSSJFV-XMVNQWBZSA-N. The full InChI is InChI=1S/2C29H40ClN5O4/c2*1-2-39-27(37)29(22-6-4-3-5-7-22)13-16-35(17-14-29)26(36)25(18-21-8-10-23(30)11-9-21)34-28(38)32-15-12-24-19-31-20-33-24/h2*8-11,19-20,22,25H,2-7,12-18H2,1H3,(H,31,33)(H2,32,34,38)/t2*25-/m10/s1.
What are the key properties of ethyl 1-[(2S)-3-(4-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]-4-cyclohexylpiperidine-4-carboxylate;ethyl 1-[(2R)-3-(4-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]-4-cyclohexylpiperidine-4-carboxylate?
ethyl 1-[(2S)-3-(4-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]-4-cyclohexylpiperidine-4-carboxylate;ethyl 1-[(2R)-3-(4-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]-4-cyclohexylpiperidine-4-carboxylate has a molecular weight of 1116.25 g/mol, XLogP of 8.54, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S)-3-(4-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]-4-cyclohexylpiperidine-4-carboxylate;ethyl 1-[(2R)-3-(4-chlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]-4-cyclohexylpiperidine-4-carboxylate is sourced from PubChem (CID 87370230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).