(2-amino-1-cyclohexylethyl) 2-methyl-2-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenoxy]propanoate;tert-butyl N-(2-cyclohexyl-2-hydroxyethyl)carbamate;2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid;[1-cyclohexyl-2-(methanethioylamino)ethyl] 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;[1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;molecular hydrogen;hydrochloride

C120H172Cl4N8O21S — CID 158771430

About (2-amino-1-cyclohexylethyl) 2-methyl-2-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenoxy]propanoate;tert-butyl N-(2-cyclohexyl-2-hydroxyethyl)carbamate;2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid;[1-cyclohexyl-2-(methanethioylamino)ethyl] 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;[1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;molecular hydrogen;hydrochloride

(2-amino-1-cyclohexylethyl) 2-methyl-2-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenoxy]propanoate;tert-butyl N-(2-cyclohexyl-2-hydroxyethyl)carbamate;2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid;[1-cyclohexyl-2-(methanethioylamino)ethyl] 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;[1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;molecular hydrogen;hydrochloride (PubChem CID 158771430) has the molecular formula C120H172Cl4N8O21S and a molecular weight of 2236.61 g/mol. Its IUPAC name is (2-amino-1-cyclohexylethyl) 2-methyl-2-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenoxy]propanoate;tert-butyl N-(2-cyclohexyl-2-hydroxyethyl)carbamate;2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid;[1-cyclohexyl-2-(methanethioylamino)ethyl] 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;[1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;molecular hydrogen;hydrochloride.

Molecular Properties

• Compound Name: (2-amino-1-cyclohexylethyl) 2-methyl-2-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenoxy]propanoate;tert-butyl N-(2-cyclohexyl-2-hydroxyethyl)carbamate;2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid;[1-cyclohexyl-2-(methanethioylamino)ethyl] 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;[1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;molecular hydrogen;hydrochloride
• PubChem CID: 158771430
• Molecular Formula: C120H172Cl4N8O21S
• Molecular Weight: 2236.61 g/mol
• Exact Mass: 2233.11
• IUPAC Name: (2-amino-1-cyclohexylethyl) 2-methyl-2-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenoxy]propanoate;tert-butyl N-(2-cyclohexyl-2-hydroxyethyl)carbamate;2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid;[1-cyclohexyl-2-(methanethioylamino)ethyl] 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;[1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;molecular hydrogen;hydrochloride
• SMILES: CC(C)(C)OC(=O)NCC(O)C1CCCCC1.CC(C)(C)OC(=O)NCC(OC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C1CCCCC1.CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O.CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)OC(CNC=S)C1CCCCC1.Cc1ccc(C(=O)NCCc2ccc(OC(C)(C)C(=O)OC(CN)C3CCCCC3)cc2)cc1.Cl.[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C32H43ClN2O6.C28H35ClN2O4S.C28H38N2O4.C19H20ClNO4.C13H25NO3.ClH.5H2/c1-31(2,3)41-30(38)35-21-27(23-9-7-6-8-10-23)39-29(37)32(4,5)40-26-17-11-22(12-18-26)19-20-34-28(36)24-13-15-25(33)16-14-24;1-28(2,27(33)34-25(18-30-19-36)21-6-4-3-5-7-21)35-24-14-8-20(9-15-24)16-17-31-26(32)22-10-12-23(29)13-11-22;1-20-9-13-23(14-10-20)26(31)30-18-17-21-11-15-24(16-12-21)34-28(2,3)27(32)33-25(19-29)22-7-5-4-6-8-22;1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14;1-13(2,3)17-12(16)14-9-11(15)10-7-5-4-6-8-10;;;;;;/h11-18,23,27H,6-10,19-21H2,1-5H3,(H,34,36)(H,35,38);8-15,19,21,25H,3-7,16-18H2,1-2H3,(H,30,36)(H,31,32);9-16,22,25H,4-8,17-19,29H2,1-3H3,(H,30,31);3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24);10-11,15H,4-9H2,1-3H3,(H,14,16);6*1H
• InChIKey: RFPJQCVJKUYCGM-UHFFFAOYSA-N
• XLogP: 24.23
• TPSA: 404.46 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 43
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2236.61
LogP ≤ 5	24.23
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-amino-1-cyclohexylethyl) 2-methyl-2-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenoxy]propanoate;tert-butyl N-(2-cyclohexyl-2-hydroxyethyl)carbamate;2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid;[1-cyclohexyl-2-(methanethioylamino)ethyl] 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;[1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;molecular hydrogen;hydrochloride?

The IUPAC name of (2-amino-1-cyclohexylethyl) 2-methyl-2-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenoxy]propanoate;tert-butyl N-(2-cyclohexyl-2-hydroxyethyl)carbamate;2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid;[1-cyclohexyl-2-(methanethioylamino)ethyl] 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;[1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;molecular hydrogen;hydrochloride (CID 158771430) is (2-amino-1-cyclohexylethyl) 2-methyl-2-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenoxy]propanoate;tert-butyl N-(2-cyclohexyl-2-hydroxyethyl)carbamate;2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid;[1-cyclohexyl-2-(methanethioylamino)ethyl] 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;[1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;molecular hydrogen;hydrochloride.

What is the SMILES notation for (2-amino-1-cyclohexylethyl) 2-methyl-2-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenoxy]propanoate;tert-butyl N-(2-cyclohexyl-2-hydroxyethyl)carbamate;2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid;[1-cyclohexyl-2-(methanethioylamino)ethyl] 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;[1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;molecular hydrogen;hydrochloride?

The canonical SMILES for (2-amino-1-cyclohexylethyl) 2-methyl-2-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenoxy]propanoate;tert-butyl N-(2-cyclohexyl-2-hydroxyethyl)carbamate;2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid;[1-cyclohexyl-2-(methanethioylamino)ethyl] 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;[1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;molecular hydrogen;hydrochloride is CC(C)(C)OC(=O)NCC(O)C1CCCCC1.CC(C)(C)OC(=O)NCC(OC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C1CCCCC1.CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O.CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)OC(CNC=S)C1CCCCC1.Cc1ccc(C(=O)NCCc2ccc(OC(C)(C)C(=O)OC(CN)C3CCCCC3)cc2)cc1.Cl.[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of (2-amino-1-cyclohexylethyl) 2-methyl-2-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenoxy]propanoate;tert-butyl N-(2-cyclohexyl-2-hydroxyethyl)carbamate;2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid;[1-cyclohexyl-2-(methanethioylamino)ethyl] 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;[1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;molecular hydrogen;hydrochloride?

The InChIKey is RFPJQCVJKUYCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN2O6.C28H35ClN2O4S.C28H38N2O4.C19H20ClNO4.C13H25NO3.ClH.5H2/c1-31(2,3)41-30(38)35-21-27(23-9-7-6-8-10-23)39-29(37)32(4,5)40-26-17-11-22(12-18-26)19-20-34-28(36)24-13-15-25(33)16-14-24;1-28(2,27(33)34-25(18-30-19-36)21-6-4-3-5-7-21)35-24-14-8-20(9-15-24)16-17-31-26(32)22-10-12-23(29)13-11-22;1-20-9-13-23(14-10-20)26(31)30-18-17-21-11-15-24(16-12-21)34-28(2,3)27(32)33-25(19-29)22-7-5-4-6-8-22;1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14;1-13(2,3)17-12(16)14-9-11(15)10-7-5-4-6-8-10;;;;;;/h11-18,23,27H,6-10,19-21H2,1-5H3,(H,34,36)(H,35,38);8-15,19,21,25H,3-7,16-18H2,1-2H3,(H,30,36)(H,31,32);9-16,22,25H,4-8,17-19,29H2,1-3H3,(H,30,31);3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24);10-11,15H,4-9H2,1-3H3,(H,14,16);6*1H.

What are the key properties of (2-amino-1-cyclohexylethyl) 2-methyl-2-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenoxy]propanoate;tert-butyl N-(2-cyclohexyl-2-hydroxyethyl)carbamate;2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid;[1-cyclohexyl-2-(methanethioylamino)ethyl] 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;[1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;molecular hydrogen;hydrochloride?

(2-amino-1-cyclohexylethyl) 2-methyl-2-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenoxy]propanoate;tert-butyl N-(2-cyclohexyl-2-hydroxyethyl)carbamate;2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid;[1-cyclohexyl-2-(methanethioylamino)ethyl] 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;[1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;molecular hydrogen;hydrochloride has a molecular weight of 2236.61 g/mol, XLogP of 24.23, 43 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2-amino-1-cyclohexylethyl) 2-methyl-2-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenoxy]propanoate;tert-butyl N-(2-cyclohexyl-2-hydroxyethyl)carbamate;2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid;[1-cyclohexyl-2-(methanethioylamino)ethyl] 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;[1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;molecular hydrogen;hydrochloride is sourced from PubChem (CID 158771430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).