2-[2-[[3-(3-amino-4-methylphenyl)-1-[2-[2-(4-aminophenoxy)-2-oxoethoxy]ethoxy]-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethyl 4-aminobenzoate;[2-[[3-(3-amino-4-methylphenyl)-1-[2-(4-aminophenoxy)-2-oxoethoxy]-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-aminobenzoate;[6-[[3-(3-amino-4-methylphenyl)-1-[6-(4-aminophenoxy)-6-oxohexoxy]-1-oxopropan-2-yl]amino]-6-oxohexyl] 4-aminobenzoate;[1-[[3-(3-amino-4-methylphenyl)-1-[1-(4-aminophenoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] 4-aminobenzoate

C122H140N16O30 — CID 161423574

IUPAC2-[2-[[3-(3-amino-4-methylphenyl)-1-[2-[2-(4-aminophenoxy)-2-oxoethoxy]ethoxy]-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethyl 4-aminobenzoate;[2-[[3-(3-amino-4-methylphenyl)-1-[2-(4-aminophenoxy)-2-oxoethoxy]-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-aminobenzoate;[6-[[3-(3-amino-4-methylphenyl)-1-[6-(4-aminophenoxy)-6-oxohexoxy]-1-oxopropan-2-yl]amino]-6-oxohexyl] 4-aminobenzoate;[1-[[3-(3-amino-4-methylphenyl)-1-[1-(4-aminophenoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] 4-aminobenzoate
SMILESCc1ccc(CC(NC(=O)C(C)OC(=O)c2ccc(N)cc2)C(=O)OC(C)C(=O)Oc2ccc(N)cc2)cc1N.Cc1ccc(CC(NC(=O)CCCCCOC(=O)c2ccc(N)cc2)C(=O)OCCCCCC(=O)Oc2ccc(N)cc2)cc1N.Cc1ccc(CC(NC(=O)COC(=O)c2ccc(N)cc2)C(=O)OCC(=O)Oc2ccc(N)cc2)cc1N.Cc1ccc(CC(NC(=O)COCCOC(=O)c2ccc(N)cc2)C(=O)OCCOCC(=O)Oc2ccc(N)cc2)cc1N
InChIInChI=1S/C35H44N4O7.C31H36N4O9.C29H32N4O7.C27H28N4O7/c1-24-10-11-25(22-30(24)38)23-31(35(43)45-21-7-3-5-9-33(41)46-29-18-16-28(37)17-19-29)39-32(40)8-4-2-6-20-44-34(42)26-12-14-27(36)15-13-26;1-20-2-3-21(16-26(20)34)17-27(31(39)43-15-13-41-19-29(37)44-25-10-8-24(33)9-11-25)35-28(36)18-40-12-14-42-30(38)22-4-6-23(32)7-5-22;1-16-4-5-19(14-24(16)32)15-25(29(37)39-18(3)27(35)40-23-12-10-22(31)11-13-23)33-26(34)17(2)38-28(36)20-6-8-21(30)9-7-20;1-16-2-3-17(12-22(16)30)13-23(27(35)37-15-25(33)38-21-10-8-20(29)9-11-21)31-24(32)14-36-26(34)18-4-6-19(28)7-5-18/h10-19,22,31H,2-9,20-21,23,36-38H2,1H3,(H,39,40);2-11,16,27H,12-15,17-19,32-34H2,1H3,(H,35,36);4-14,17-18,25H,15,30-32H2,1-3H3,(H,33,34);2-12,23H,13-15,28-30H2,1H3,(H,31,32)
InChIKeyVXBCADWWVGXJBN-UHFFFAOYSA-N
MW2310.54 g/mol
LogP11.03
Rot. Bonds54

About 2-[2-[[3-(3-amino-4-methylphenyl)-1-[2-[2-(4-aminophenoxy)-2-oxoethoxy]ethoxy]-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethyl 4-aminobenzoate;[2-[[3-(3-amino-4-methylphenyl)-1-[2-(4-aminophenoxy)-2-oxoethoxy]-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-aminobenzoate;[6-[[3-(3-amino-4-methylphenyl)-1-[6-(4-aminophenoxy)-6-oxohexoxy]-1-oxopropan-2-yl]amino]-6-oxohexyl] 4-aminobenzoate;[1-[[3-(3-amino-4-methylphenyl)-1-[1-(4-aminophenoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] 4-aminobenzoate

2-[2-[[3-(3-amino-4-methylphenyl)-1-[2-[2-(4-aminophenoxy)-2-oxoethoxy]ethoxy]-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethyl 4-aminobenzoate;[2-[[3-(3-amino-4-methylphenyl)-1-[2-(4-aminophenoxy)-2-oxoethoxy]-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-aminobenzoate;[6-[[3-(3-amino-4-methylphenyl)-1-[6-(4-aminophenoxy)-6-oxohexoxy]-1-oxopropan-2-yl]amino]-6-oxohexyl] 4-aminobenzoate;[1-[[3-(3-amino-4-methylphenyl)-1-[1-(4-aminophenoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] 4-aminobenzoate (PubChem CID 161423574) has the molecular formula C122H140N16O30 and a molecular weight of 2310.54 g/mol. Its IUPAC name is 2-[2-[[3-(3-amino-4-methylphenyl)-1-[2-[2-(4-aminophenoxy)-2-oxoethoxy]ethoxy]-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethyl 4-aminobenzoate;[2-[[3-(3-amino-4-methylphenyl)-1-[2-(4-aminophenoxy)-2-oxoethoxy]-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-aminobenzoate;[6-[[3-(3-amino-4-methylphenyl)-1-[6-(4-aminophenoxy)-6-oxohexoxy]-1-oxopropan-2-yl]amino]-6-oxohexyl] 4-aminobenzoate;[1-[[3-(3-amino-4-methylphenyl)-1-[1-(4-aminophenoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] 4-aminobenzoate.

Molecular Properties

Compound Name2-[2-[[3-(3-amino-4-methylphenyl)-1-[2-[2-(4-aminophenoxy)-2-oxoethoxy]ethoxy]-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethyl 4-aminobenzoate;[2-[[3-(3-amino-4-methylphenyl)-1-[2-(4-aminophenoxy)-2-oxoethoxy]-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-aminobenzoate;[6-[[3-(3-amino-4-methylphenyl)-1-[6-(4-aminophenoxy)-6-oxohexoxy]-1-oxopropan-2-yl]amino]-6-oxohexyl] 4-aminobenzoate;[1-[[3-(3-amino-4-methylphenyl)-1-[1-(4-aminophenoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] 4-aminobenzoate
PubChem CID161423574
Molecular FormulaC122H140N16O30
Molecular Weight2310.54 g/mol
Exact Mass2308.99
IUPAC Name2-[2-[[3-(3-amino-4-methylphenyl)-1-[2-[2-(4-aminophenoxy)-2-oxoethoxy]ethoxy]-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethyl 4-aminobenzoate;[2-[[3-(3-amino-4-methylphenyl)-1-[2-(4-aminophenoxy)-2-oxoethoxy]-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-aminobenzoate;[6-[[3-(3-amino-4-methylphenyl)-1-[6-(4-aminophenoxy)-6-oxohexoxy]-1-oxopropan-2-yl]amino]-6-oxohexyl] 4-aminobenzoate;[1-[[3-(3-amino-4-methylphenyl)-1-[1-(4-aminophenoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] 4-aminobenzoate
SMILESCc1ccc(CC(NC(=O)C(C)OC(=O)c2ccc(N)cc2)C(=O)OC(C)C(=O)Oc2ccc(N)cc2)cc1N.Cc1ccc(CC(NC(=O)CCCCCOC(=O)c2ccc(N)cc2)C(=O)OCCCCCC(=O)Oc2ccc(N)cc2)cc1N.Cc1ccc(CC(NC(=O)COC(=O)c2ccc(N)cc2)C(=O)OCC(=O)Oc2ccc(N)cc2)cc1N.Cc1ccc(CC(NC(=O)COCCOC(=O)c2ccc(N)cc2)C(=O)OCCOCC(=O)Oc2ccc(N)cc2)cc1N
InChIInChI=1S/C35H44N4O7.C31H36N4O9.C29H32N4O7.C27H28N4O7/c1-24-10-11-25(22-30(24)38)23-31(35(43)45-21-7-3-5-9-33(41)46-29-18-16-28(37)17-19-29)39-32(40)8-4-2-6-20-44-34(42)26-12-14-27(36)15-13-26;1-20-2-3-21(16-26(20)34)17-27(31(39)43-15-13-41-19-29(37)44-25-10-8-24(33)9-11-25)35-28(36)18-40-12-14-42-30(38)22-4-6-23(32)7-5-22;1-16-4-5-19(14-24(16)32)15-25(29(37)39-18(3)27(35)40-23-12-10-22(31)11-13-23)33-26(34)17(2)38-28(36)20-6-8-21(30)9-7-20;1-16-2-3-17(12-22(16)30)13-23(27(35)37-15-25(33)38-21-10-8-20(29)9-11-21)31-24(32)14-36-26(34)18-4-6-19(28)7-5-18/h10-19,22,31H,2-9,20-21,23,36-38H2,1H3,(H,39,40);2-11,16,27H,12-15,17-19,32-34H2,1H3,(H,35,36);4-14,17-18,25H,15,30-32H2,1-3H3,(H,33,34);2-12,23H,13-15,28-30H2,1H3,(H,31,32)
InChIKeyVXBCADWWVGXJBN-UHFFFAOYSA-N
XLogP11.03
TPSA762.70 Ų
H-Bond Donors16
H-Bond Acceptors42
Rotatable Bonds54
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002310.54
LogP ≤ 511.03
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-[2-[[3-(3-amino-4-methylphenyl)-1-[2-[2-(4-aminophenoxy)-2-oxoethoxy]ethoxy]-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethyl 4-aminobenzoate;[2-[[3-(3-amino-4-methylphenyl)-1-[2-(4-aminophenoxy)-2-oxoethoxy]-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-aminobenzoate;[6-[[3-(3-amino-4-methylphenyl)-1-[6-(4-aminophenoxy)-6-oxohexoxy]-1-oxopropan-2-yl]amino]-6-oxohexyl] 4-aminobenzoate;[1-[[3-(3-amino-4-methylphenyl)-1-[1-(4-aminophenoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] 4-aminobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(3-amino-4-methylphenyl)-1-[2-[2-(4-aminophenoxy)-2-oxoethoxy]ethoxy]-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethyl 4-aminobenzoate;[2-[[3-(3-amino-4-methylphenyl)-1-[2-(4-aminophenoxy)-2-oxoethoxy]-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-aminobenzoate;[6-[[3-(3-amino-4-methylphenyl)-1-[6-(4-aminophenoxy)-6-oxohexoxy]-1-oxopropan-2-yl]amino]-6-oxohexyl] 4-aminobenzoate;[1-[[3-(3-amino-4-methylphenyl)-1-[1-(4-aminophenoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] 4-aminobenzoate?
The IUPAC name of 2-[2-[[3-(3-amino-4-methylphenyl)-1-[2-[2-(4-aminophenoxy)-2-oxoethoxy]ethoxy]-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethyl 4-aminobenzoate;[2-[[3-(3-amino-4-methylphenyl)-1-[2-(4-aminophenoxy)-2-oxoethoxy]-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-aminobenzoate;[6-[[3-(3-amino-4-methylphenyl)-1-[6-(4-aminophenoxy)-6-oxohexoxy]-1-oxopropan-2-yl]amino]-6-oxohexyl] 4-aminobenzoate;[1-[[3-(3-amino-4-methylphenyl)-1-[1-(4-aminophenoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] 4-aminobenzoate (CID 161423574) is 2-[2-[[3-(3-amino-4-methylphenyl)-1-[2-[2-(4-aminophenoxy)-2-oxoethoxy]ethoxy]-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethyl 4-aminobenzoate;[2-[[3-(3-amino-4-methylphenyl)-1-[2-(4-aminophenoxy)-2-oxoethoxy]-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-aminobenzoate;[6-[[3-(3-amino-4-methylphenyl)-1-[6-(4-aminophenoxy)-6-oxohexoxy]-1-oxopropan-2-yl]amino]-6-oxohexyl] 4-aminobenzoate;[1-[[3-(3-amino-4-methylphenyl)-1-[1-(4-aminophenoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] 4-aminobenzoate.
What is the SMILES notation for 2-[2-[[3-(3-amino-4-methylphenyl)-1-[2-[2-(4-aminophenoxy)-2-oxoethoxy]ethoxy]-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethyl 4-aminobenzoate;[2-[[3-(3-amino-4-methylphenyl)-1-[2-(4-aminophenoxy)-2-oxoethoxy]-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-aminobenzoate;[6-[[3-(3-amino-4-methylphenyl)-1-[6-(4-aminophenoxy)-6-oxohexoxy]-1-oxopropan-2-yl]amino]-6-oxohexyl] 4-aminobenzoate;[1-[[3-(3-amino-4-methylphenyl)-1-[1-(4-aminophenoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] 4-aminobenzoate?
The canonical SMILES for 2-[2-[[3-(3-amino-4-methylphenyl)-1-[2-[2-(4-aminophenoxy)-2-oxoethoxy]ethoxy]-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethyl 4-aminobenzoate;[2-[[3-(3-amino-4-methylphenyl)-1-[2-(4-aminophenoxy)-2-oxoethoxy]-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-aminobenzoate;[6-[[3-(3-amino-4-methylphenyl)-1-[6-(4-aminophenoxy)-6-oxohexoxy]-1-oxopropan-2-yl]amino]-6-oxohexyl] 4-aminobenzoate;[1-[[3-(3-amino-4-methylphenyl)-1-[1-(4-aminophenoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] 4-aminobenzoate is Cc1ccc(CC(NC(=O)C(C)OC(=O)c2ccc(N)cc2)C(=O)OC(C)C(=O)Oc2ccc(N)cc2)cc1N.Cc1ccc(CC(NC(=O)CCCCCOC(=O)c2ccc(N)cc2)C(=O)OCCCCCC(=O)Oc2ccc(N)cc2)cc1N.Cc1ccc(CC(NC(=O)COC(=O)c2ccc(N)cc2)C(=O)OCC(=O)Oc2ccc(N)cc2)cc1N.Cc1ccc(CC(NC(=O)COCCOC(=O)c2ccc(N)cc2)C(=O)OCCOCC(=O)Oc2ccc(N)cc2)cc1N.
What is the InChIKey of 2-[2-[[3-(3-amino-4-methylphenyl)-1-[2-[2-(4-aminophenoxy)-2-oxoethoxy]ethoxy]-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethyl 4-aminobenzoate;[2-[[3-(3-amino-4-methylphenyl)-1-[2-(4-aminophenoxy)-2-oxoethoxy]-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-aminobenzoate;[6-[[3-(3-amino-4-methylphenyl)-1-[6-(4-aminophenoxy)-6-oxohexoxy]-1-oxopropan-2-yl]amino]-6-oxohexyl] 4-aminobenzoate;[1-[[3-(3-amino-4-methylphenyl)-1-[1-(4-aminophenoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] 4-aminobenzoate?
The InChIKey is VXBCADWWVGXJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O7.C31H36N4O9.C29H32N4O7.C27H28N4O7/c1-24-10-11-25(22-30(24)38)23-31(35(43)45-21-7-3-5-9-33(41)46-29-18-16-28(37)17-19-29)39-32(40)8-4-2-6-20-44-34(42)26-12-14-27(36)15-13-26;1-20-2-3-21(16-26(20)34)17-27(31(39)43-15-13-41-19-29(37)44-25-10-8-24(33)9-11-25)35-28(36)18-40-12-14-42-30(38)22-4-6-23(32)7-5-22;1-16-4-5-19(14-24(16)32)15-25(29(37)39-18(3)27(35)40-23-12-10-22(31)11-13-23)33-26(34)17(2)38-28(36)20-6-8-21(30)9-7-20;1-16-2-3-17(12-22(16)30)13-23(27(35)37-15-25(33)38-21-10-8-20(29)9-11-21)31-24(32)14-36-26(34)18-4-6-19(28)7-5-18/h10-19,22,31H,2-9,20-21,23,36-38H2,1H3,(H,39,40);2-11,16,27H,12-15,17-19,32-34H2,1H3,(H,35,36);4-14,17-18,25H,15,30-32H2,1-3H3,(H,33,34);2-12,23H,13-15,28-30H2,1H3,(H,31,32).
What are the key properties of 2-[2-[[3-(3-amino-4-methylphenyl)-1-[2-[2-(4-aminophenoxy)-2-oxoethoxy]ethoxy]-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethyl 4-aminobenzoate;[2-[[3-(3-amino-4-methylphenyl)-1-[2-(4-aminophenoxy)-2-oxoethoxy]-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-aminobenzoate;[6-[[3-(3-amino-4-methylphenyl)-1-[6-(4-aminophenoxy)-6-oxohexoxy]-1-oxopropan-2-yl]amino]-6-oxohexyl] 4-aminobenzoate;[1-[[3-(3-amino-4-methylphenyl)-1-[1-(4-aminophenoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] 4-aminobenzoate?
2-[2-[[3-(3-amino-4-methylphenyl)-1-[2-[2-(4-aminophenoxy)-2-oxoethoxy]ethoxy]-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethyl 4-aminobenzoate;[2-[[3-(3-amino-4-methylphenyl)-1-[2-(4-aminophenoxy)-2-oxoethoxy]-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-aminobenzoate;[6-[[3-(3-amino-4-methylphenyl)-1-[6-(4-aminophenoxy)-6-oxohexoxy]-1-oxopropan-2-yl]amino]-6-oxohexyl] 4-aminobenzoate;[1-[[3-(3-amino-4-methylphenyl)-1-[1-(4-aminophenoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] 4-aminobenzoate has a molecular weight of 2310.54 g/mol, XLogP of 11.03, 54 rotatable bonds, 16 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(3-amino-4-methylphenyl)-1-[2-[2-(4-aminophenoxy)-2-oxoethoxy]ethoxy]-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethyl 4-aminobenzoate;[2-[[3-(3-amino-4-methylphenyl)-1-[2-(4-aminophenoxy)-2-oxoethoxy]-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-aminobenzoate;[6-[[3-(3-amino-4-methylphenyl)-1-[6-(4-aminophenoxy)-6-oxohexoxy]-1-oxopropan-2-yl]amino]-6-oxohexyl] 4-aminobenzoate;[1-[[3-(3-amino-4-methylphenyl)-1-[1-(4-aminophenoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] 4-aminobenzoate is sourced from PubChem (CID 161423574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).