ethyl 4-cyclohexyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate;propyl 4-cyclohexyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-phenylpropanoyl]piperidine-4-carboxylate

C60H86N10O9 — CID 87370993

IUPACethyl 4-cyclohexyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate;propyl 4-cyclohexyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-phenylpropanoyl]piperidine-4-carboxylate
SMILESCCCOC(=O)C1(C2CCCCC2)CCN(C(=O)C(Cc2ccccc2)NC(=O)NCCc2cnc[nH]2)CC1.CCOC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)NCCc2cnc[nH]2)CC1
InChIInChI=1S/C30H43N5O5.C30H43N5O4/c1-3-40-28(37)30(23-7-5-4-6-8-23)14-17-35(18-15-30)27(36)26(19-22-9-11-25(39-2)12-10-22)34-29(38)32-16-13-24-20-31-21-33-24;1-2-19-39-28(37)30(24-11-7-4-8-12-24)14-17-35(18-15-30)27(36)26(20-23-9-5-3-6-10-23)34-29(38)32-16-13-25-21-31-22-33-25/h9-12,20-21,23,26H,3-8,13-19H2,1-2H3,(H,31,33)(H2,32,34,38);3,5-6,9-10,21-22,24,26H,2,4,7-8,11-20H2,1H3,(H,31,33)(H2,32,34,38)/t26-;/m1./s1
InChIKeyJQUGIZYXIUMIGP-UFTMZEDQSA-N
MW1091.41 g/mol
LogP7.63
Rot. Bonds22

About ethyl 4-cyclohexyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate;propyl 4-cyclohexyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-phenylpropanoyl]piperidine-4-carboxylate

ethyl 4-cyclohexyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate;propyl 4-cyclohexyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-phenylpropanoyl]piperidine-4-carboxylate (PubChem CID 87370993) has the molecular formula C60H86N10O9 and a molecular weight of 1091.41 g/mol. Its IUPAC name is ethyl 4-cyclohexyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate;propyl 4-cyclohexyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-phenylpropanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyclohexyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate;propyl 4-cyclohexyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-phenylpropanoyl]piperidine-4-carboxylate
PubChem CID87370993
Molecular FormulaC60H86N10O9
Molecular Weight1091.41 g/mol
Exact Mass1090.66
IUPAC Nameethyl 4-cyclohexyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate;propyl 4-cyclohexyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-phenylpropanoyl]piperidine-4-carboxylate
SMILESCCCOC(=O)C1(C2CCCCC2)CCN(C(=O)C(Cc2ccccc2)NC(=O)NCCc2cnc[nH]2)CC1.CCOC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)NCCc2cnc[nH]2)CC1
InChIInChI=1S/C30H43N5O5.C30H43N5O4/c1-3-40-28(37)30(23-7-5-4-6-8-23)14-17-35(18-15-30)27(36)26(19-22-9-11-25(39-2)12-10-22)34-29(38)32-16-13-24-20-31-21-33-24;1-2-19-39-28(37)30(24-11-7-4-8-12-24)14-17-35(18-15-30)27(36)26(20-23-9-5-3-6-10-23)34-29(38)32-16-13-25-21-31-22-33-25/h9-12,20-21,23,26H,3-8,13-19H2,1-2H3,(H,31,33)(H2,32,34,38);3,5-6,9-10,21-22,24,26H,2,4,7-8,11-20H2,1H3,(H,31,33)(H2,32,34,38)/t26-;/m1./s1
InChIKeyJQUGIZYXIUMIGP-UFTMZEDQSA-N
XLogP7.63
TPSA242.07 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001091.41
LogP ≤ 57.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze ethyl 4-cyclohexyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate;propyl 4-cyclohexyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-phenylpropanoyl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclohexyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate;propyl 4-cyclohexyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-phenylpropanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 4-cyclohexyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate;propyl 4-cyclohexyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-phenylpropanoyl]piperidine-4-carboxylate (CID 87370993) is ethyl 4-cyclohexyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate;propyl 4-cyclohexyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-phenylpropanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-cyclohexyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate;propyl 4-cyclohexyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-phenylpropanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-cyclohexyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate;propyl 4-cyclohexyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-phenylpropanoyl]piperidine-4-carboxylate is CCCOC(=O)C1(C2CCCCC2)CCN(C(=O)C(Cc2ccccc2)NC(=O)NCCc2cnc[nH]2)CC1.CCOC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)NCCc2cnc[nH]2)CC1.
What is the InChIKey of ethyl 4-cyclohexyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate;propyl 4-cyclohexyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-phenylpropanoyl]piperidine-4-carboxylate?
The InChIKey is JQUGIZYXIUMIGP-UFTMZEDQSA-N. The full InChI is InChI=1S/C30H43N5O5.C30H43N5O4/c1-3-40-28(37)30(23-7-5-4-6-8-23)14-17-35(18-15-30)27(36)26(19-22-9-11-25(39-2)12-10-22)34-29(38)32-16-13-24-20-31-21-33-24;1-2-19-39-28(37)30(24-11-7-4-8-12-24)14-17-35(18-15-30)27(36)26(20-23-9-5-3-6-10-23)34-29(38)32-16-13-25-21-31-22-33-25/h9-12,20-21,23,26H,3-8,13-19H2,1-2H3,(H,31,33)(H2,32,34,38);3,5-6,9-10,21-22,24,26H,2,4,7-8,11-20H2,1H3,(H,31,33)(H2,32,34,38)/t26-;/m1./s1.
What are the key properties of ethyl 4-cyclohexyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate;propyl 4-cyclohexyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-phenylpropanoyl]piperidine-4-carboxylate?
ethyl 4-cyclohexyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate;propyl 4-cyclohexyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-phenylpropanoyl]piperidine-4-carboxylate has a molecular weight of 1091.41 g/mol, XLogP of 7.63, 22 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclohexyl-1-[(2R)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylate;propyl 4-cyclohexyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-phenylpropanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 87370993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).