2-aminoethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;tert-butyl N-(2-hydroxyethyl)carbamate;2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid;2-(methanethioylamino)ethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;molecular hydrogen;hydrochloride

C95H129Cl5N8O21S — CID 158461600

IUPAC2-aminoethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;tert-butyl N-(2-hydroxyethyl)carbamate;2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid;2-(methanethioylamino)ethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;molecular hydrogen;hydrochloride
SMILESCC(C)(C)OC(=O)NCCO.CC(C)(C)OC(=O)NCCOC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1.CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O.CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)OCCN.CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)OCCNC=S.Cl.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C26H33ClN2O6.C22H25ClN2O4S.C21H25ClN2O4.C19H20ClNO4.C7H15NO3.ClH.5H2/c1-25(2,3)35-24(32)29-16-17-33-23(31)26(4,5)34-21-12-6-18(7-13-21)14-15-28-22(30)19-8-10-20(27)11-9-19;1-22(2,21(27)28-14-13-24-15-30)29-19-9-3-16(4-10-19)11-12-25-20(26)17-5-7-18(23)8-6-17;1-21(2,20(26)27-14-12-23)28-18-9-3-15(4-10-18)11-13-24-19(25)16-5-7-17(22)8-6-16;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;1-7(2,3)11-6(10)8-4-5-9;;;;;;/h6-13H,14-17H2,1-5H3,(H,28,30)(H,29,32);3-10,15H,11-14H2,1-2H3,(H,24,30)(H,25,26);3-10H,11-14,23H2,1-2H3,(H,24,25);3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24);9H,4-5H2,1-3H3,(H,8,10);6*1H
InChIKeyLQFCLPDOFMIRDI-UHFFFAOYSA-N
MW1928.44 g/mol
LogP16.78
Rot. Bonds39

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

2-aminoethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;tert-butyl N-(2-hydroxyethyl)carbamate;2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid;2-(methanethioylamino)ethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;molecular hydrogen;hydrochloride (PubChem CID 158461600) has the molecular formula C95H129Cl5N8O21S and a molecular weight of 1928.44 g/mol. Its IUPAC name is 2-aminoethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;tert-butyl N-(2-hydroxyethyl)carbamate;2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid;2-(methanethioylamino)ethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;molecular hydrogen;hydrochloride.

Molecular Properties

Compound Name2-aminoethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;tert-butyl N-(2-hydroxyethyl)carbamate;2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid;2-(methanethioylamino)ethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;molecular hydrogen;hydrochloride
PubChem CID158461600
Molecular FormulaC95H129Cl5N8O21S
Molecular Weight1928.44 g/mol
Exact Mass1924.74
IUPAC Name2-aminoethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;tert-butyl N-(2-hydroxyethyl)carbamate;2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid;2-(methanethioylamino)ethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;molecular hydrogen;hydrochloride
SMILESCC(C)(C)OC(=O)NCCO.CC(C)(C)OC(=O)NCCOC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1.CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O.CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)OCCN.CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)OCCNC=S.Cl.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C26H33ClN2O6.C22H25ClN2O4S.C21H25ClN2O4.C19H20ClNO4.C7H15NO3.ClH.5H2/c1-25(2,3)35-24(32)29-16-17-33-23(31)26(4,5)34-21-12-6-18(7-13-21)14-15-28-22(30)19-8-10-20(27)11-9-19;1-22(2,21(27)28-14-13-24-15-30)29-19-9-3-16(4-10-19)11-12-25-20(26)17-5-7-18(23)8-6-17;1-21(2,20(26)27-14-12-23)28-18-9-3-15(4-10-18)11-13-24-19(25)16-5-7-17(22)8-6-16;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;1-7(2,3)11-6(10)8-4-5-9;;;;;;/h6-13H,14-17H2,1-5H3,(H,28,30)(H,29,32);3-10,15H,11-14H2,1-2H3,(H,24,30)(H,25,26);3-10H,11-14,23H2,1-2H3,(H,24,25);3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24);9H,4-5H2,1-3H3,(H,8,10);6*1H
InChIKeyLQFCLPDOFMIRDI-UHFFFAOYSA-N
XLogP16.78
TPSA404.46 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds39
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001928.44
LogP ≤ 516.78
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 2-aminoethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;tert-butyl N-(2-hydroxyethyl)carbamate;2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid;2-(methanethioylamino)ethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;molecular hydrogen;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;tert-butyl N-(2-hydroxyethyl)carbamate;2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid;2-(methanethioylamino)ethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;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-aminoethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;tert-butyl N-(2-hydroxyethyl)carbamate;2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid;2-(methanethioylamino)ethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;molecular hydrogen;hydrochloride (CID 158461600) is 2-aminoethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;tert-butyl N-(2-hydroxyethyl)carbamate;2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid;2-(methanethioylamino)ethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;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-aminoethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;tert-butyl N-(2-hydroxyethyl)carbamate;2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid;2-(methanethioylamino)ethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;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-aminoethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;tert-butyl N-(2-hydroxyethyl)carbamate;2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid;2-(methanethioylamino)ethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;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)NCCO.CC(C)(C)OC(=O)NCCOC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1.CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O.CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)OCCN.CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)OCCNC=S.Cl.[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 2-aminoethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;tert-butyl N-(2-hydroxyethyl)carbamate;2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid;2-(methanethioylamino)ethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;molecular hydrogen;hydrochloride?
The InChIKey is LQFCLPDOFMIRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O6.C22H25ClN2O4S.C21H25ClN2O4.C19H20ClNO4.C7H15NO3.ClH.5H2/c1-25(2,3)35-24(32)29-16-17-33-23(31)26(4,5)34-21-12-6-18(7-13-21)14-15-28-22(30)19-8-10-20(27)11-9-19;1-22(2,21(27)28-14-13-24-15-30)29-19-9-3-16(4-10-19)11-12-25-20(26)17-5-7-18(23)8-6-17;1-21(2,20(26)27-14-12-23)28-18-9-3-15(4-10-18)11-13-24-19(25)16-5-7-17(22)8-6-16;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;1-7(2,3)11-6(10)8-4-5-9;;;;;;/h6-13H,14-17H2,1-5H3,(H,28,30)(H,29,32);3-10,15H,11-14H2,1-2H3,(H,24,30)(H,25,26);3-10H,11-14,23H2,1-2H3,(H,24,25);3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24);9H,4-5H2,1-3H3,(H,8,10);6*1H.
What are the key properties of 2-aminoethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;tert-butyl N-(2-hydroxyethyl)carbamate;2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid;2-(methanethioylamino)ethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;molecular hydrogen;hydrochloride?
2-aminoethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;tert-butyl N-(2-hydroxyethyl)carbamate;2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid;2-(methanethioylamino)ethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;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 1928.44 g/mol, XLogP of 16.78, 39 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;tert-butyl N-(2-hydroxyethyl)carbamate;2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid;2-(methanethioylamino)ethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate;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 158461600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).