4-cyclohexyl-2-ethyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid;1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea;1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-ylmethyl)urea

C89H127N15O13 — CID 87377258

IUPAC4-cyclohexyl-2-ethyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid;1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea;1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-ylmethyl)urea
SMILESCCC(=O)C1(C2CCCCC2)CCN(C(=O)C(Cc2ccc(OC)cc2)NC(=O)NCCc2cnc[nH]2)CC1.CCC(=O)C1(C2CCCCC2)CCN(C(=O)C(Cc2ccc(OC)cc2)NC(=O)NCc2cnc[nH]2)CC1.CCC1CC(C(=O)O)(C2CCCCC2)CCN1C(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)NCCc1cnc[nH]1
InChIInChI=1S/C30H43N5O5.C30H43N5O4.C29H41N5O4/c1-3-24-18-30(28(37)38,22-7-5-4-6-8-22)14-16-35(24)27(36)26(17-21-9-11-25(40-2)12-10-21)34-29(39)32-15-13-23-19-31-20-33-23;1-3-27(36)30(23-7-5-4-6-8-23)14-17-35(18-15-30)28(37)26(19-22-9-11-25(39-2)12-10-22)34-29(38)32-16-13-24-20-31-21-33-24;1-3-26(35)29(22-7-5-4-6-8-22)13-15-34(16-14-29)27(36)25(17-21-9-11-24(38-2)12-10-21)33-28(37)31-19-23-18-30-20-32-23/h9-12,19-20,22,24,26H,3-8,13-18H2,1-2H3,(H,31,33)(H,37,38)(H2,32,34,39);9-12,20-21,23,26H,3-8,13-19H2,1-2H3,(H,31,33)(H2,32,34,38);9-12,18,20,22,25H,3-8,13-17,19H2,1-2H3,(H,30,32)(H2,31,33,37)/t24?,26-,30?;;/m1../s1
InChIKeyUWTUFOMYCLMDQT-YMLOCBDXSA-N
MW1615.09 g/mol
LogP11.96
Rot. Bonds32

About 4-cyclohexyl-2-ethyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid;1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea;1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-ylmethyl)urea

4-cyclohexyl-2-ethyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid;1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea;1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-ylmethyl)urea (PubChem CID 87377258) has the molecular formula C89H127N15O13 and a molecular weight of 1615.09 g/mol. Its IUPAC name is 4-cyclohexyl-2-ethyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid;1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea;1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-ylmethyl)urea.

Molecular Properties

Compound Name4-cyclohexyl-2-ethyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid;1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea;1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-ylmethyl)urea
PubChem CID87377258
Molecular FormulaC89H127N15O13
Molecular Weight1615.09 g/mol
Exact Mass1613.97
IUPAC Name4-cyclohexyl-2-ethyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid;1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea;1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-ylmethyl)urea
SMILESCCC(=O)C1(C2CCCCC2)CCN(C(=O)C(Cc2ccc(OC)cc2)NC(=O)NCCc2cnc[nH]2)CC1.CCC(=O)C1(C2CCCCC2)CCN(C(=O)C(Cc2ccc(OC)cc2)NC(=O)NCc2cnc[nH]2)CC1.CCC1CC(C(=O)O)(C2CCCCC2)CCN1C(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)NCCc1cnc[nH]1
InChIInChI=1S/C30H43N5O5.C30H43N5O4.C29H41N5O4/c1-3-24-18-30(28(37)38,22-7-5-4-6-8-22)14-16-35(24)27(36)26(17-21-9-11-25(40-2)12-10-21)34-29(39)32-15-13-23-19-31-20-33-23;1-3-27(36)30(23-7-5-4-6-8-23)14-17-35(18-15-30)28(37)26(19-22-9-11-25(39-2)12-10-22)34-29(38)32-16-13-24-20-31-21-33-24;1-3-26(35)29(22-7-5-4-6-8-22)13-15-34(16-14-29)27(36)25(17-21-9-11-24(38-2)12-10-21)33-28(37)31-19-23-18-30-20-32-23/h9-12,19-20,22,24,26H,3-8,13-18H2,1-2H3,(H,31,33)(H,37,38)(H2,32,34,39);9-12,20-21,23,26H,3-8,13-19H2,1-2H3,(H,31,33)(H2,32,34,38);9-12,18,20,22,25H,3-8,13-17,19H2,1-2H3,(H,30,32)(H2,31,33,37)/t24?,26-,30?;;/m1../s1
InChIKeyUWTUFOMYCLMDQT-YMLOCBDXSA-N
XLogP11.96
TPSA369.49 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001615.09
LogP ≤ 511.96
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Analyze 4-cyclohexyl-2-ethyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid;1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea;1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-ylmethyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-2-ethyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid;1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea;1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-ylmethyl)urea?
The IUPAC name of 4-cyclohexyl-2-ethyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid;1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea;1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-ylmethyl)urea (CID 87377258) is 4-cyclohexyl-2-ethyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid;1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea;1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-ylmethyl)urea.
What is the SMILES notation for 4-cyclohexyl-2-ethyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid;1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea;1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-ylmethyl)urea?
The canonical SMILES for 4-cyclohexyl-2-ethyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid;1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea;1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-ylmethyl)urea is CCC(=O)C1(C2CCCCC2)CCN(C(=O)C(Cc2ccc(OC)cc2)NC(=O)NCCc2cnc[nH]2)CC1.CCC(=O)C1(C2CCCCC2)CCN(C(=O)C(Cc2ccc(OC)cc2)NC(=O)NCc2cnc[nH]2)CC1.CCC1CC(C(=O)O)(C2CCCCC2)CCN1C(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)NCCc1cnc[nH]1.
What is the InChIKey of 4-cyclohexyl-2-ethyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid;1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea;1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-ylmethyl)urea?
The InChIKey is UWTUFOMYCLMDQT-YMLOCBDXSA-N. The full InChI is InChI=1S/C30H43N5O5.C30H43N5O4.C29H41N5O4/c1-3-24-18-30(28(37)38,22-7-5-4-6-8-22)14-16-35(24)27(36)26(17-21-9-11-25(40-2)12-10-21)34-29(39)32-15-13-23-19-31-20-33-23;1-3-27(36)30(23-7-5-4-6-8-23)14-17-35(18-15-30)28(37)26(19-22-9-11-25(39-2)12-10-22)34-29(38)32-16-13-24-20-31-21-33-24;1-3-26(35)29(22-7-5-4-6-8-22)13-15-34(16-14-29)27(36)25(17-21-9-11-24(38-2)12-10-21)33-28(37)31-19-23-18-30-20-32-23/h9-12,19-20,22,24,26H,3-8,13-18H2,1-2H3,(H,31,33)(H,37,38)(H2,32,34,39);9-12,20-21,23,26H,3-8,13-19H2,1-2H3,(H,31,33)(H2,32,34,38);9-12,18,20,22,25H,3-8,13-17,19H2,1-2H3,(H,30,32)(H2,31,33,37)/t24?,26-,30?;;/m1../s1.
What are the key properties of 4-cyclohexyl-2-ethyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid;1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea;1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-ylmethyl)urea?
4-cyclohexyl-2-ethyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid;1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea;1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-ylmethyl)urea has a molecular weight of 1615.09 g/mol, XLogP of 11.96, 32 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-2-ethyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid;1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea;1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-ylmethyl)urea is sourced from PubChem (CID 87377258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).