4-[6-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]-2-oxohexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]anilino]-4-oxobutanoic acid;N-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenyl]-8-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanamide;2,2,2-trifluoroacetic acid

C125H162F3N9O35 — CID 157488266

About 4-[6-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]-2-oxohexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]anilino]-4-oxobutanoic acid;N-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenyl]-8-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanamide;2,2,2-trifluoroacetic acid

4-[6-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]-2-oxohexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]anilino]-4-oxobutanoic acid;N-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenyl]-8-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanamide;2,2,2-trifluoroacetic acid (PubChem CID 157488266) has the molecular formula C125H162F3N9O35 and a molecular weight of 2407.69 g/mol. Its IUPAC name is 4-[6-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]-2-oxohexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]anilino]-4-oxobutanoic acid;N-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenyl]-8-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[6-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]-2-oxohexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]anilino]-4-oxobutanoic acid;N-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenyl]-8-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 157488266
• Molecular Formula: C125H162F3N9O35
• Molecular Weight: 2407.69 g/mol
• Exact Mass: 2406.11
• IUPAC Name: 4-[6-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]-2-oxohexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]anilino]-4-oxobutanoic acid;N-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenyl]-8-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanamide;2,2,2-trifluoroacetic acid
• SMILES: CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)CC(CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCC(=O)CCCCOCCOCCOCCCCC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1.CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)C[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCC(=O)O)c1.NCCCOCCOCCOCCCCC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C62H80N4O16.C35H46N2O8.C26H35N3O9.C2HF3O2/c1-6-62(2,3)57(72)61(76)65-30-10-7-20-48(65)50(69)39-43(24-22-41-23-27-51(77-4)53(37-41)78-5)42-15-13-16-44(38-42)63-54(70)28-25-45(67)17-8-11-31-79-33-35-81-36-34-80-32-12-9-18-46(68)40-82-52-21-14-19-47-56(52)60(75)66(59(47)74)49-26-29-55(71)64-58(49)73;1-6-35(2,3)33(42)34(43)37-19-8-7-12-27(37)28(38)22-25(15-13-23-14-16-29(44-4)30(20-23)45-5)24-10-9-11-26(21-24)36-31(39)17-18-32(40)41;27-10-4-12-36-14-16-37-15-13-35-11-2-1-5-18(30)17-38-21-7-3-6-19-23(21)26(34)29(25(19)33)20-8-9-22(31)28-24(20)32;3-2(4,5)1(6)7/h13-16,19,21,23,27,37-38,43,48-49H,6-12,17-18,20,22,24-26,28-36,39-40H2,1-5H3,(H,63,70)(H,64,71,73);9-11,14,16,20-21,25,27H,6-8,12-13,15,17-19,22H2,1-5H3,(H,36,39)(H,40,41);3,6-7,20H,1-2,4-5,8-17,27H2,(H,28,31,32);(H,6,7)/t;25-,27?;;/m.0../s1
• InChIKey: LHBOGLFXHJCWHB-FYWBBVOGSA-N
• XLogP: 14.30
• TPSA: 596.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 34
• Rotatable Bonds: 70
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2407.69
LogP ≤ 5	14.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]-2-oxohexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]anilino]-4-oxobutanoic acid;N-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenyl]-8-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[6-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]-2-oxohexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]anilino]-4-oxobutanoic acid;N-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenyl]-8-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanamide;2,2,2-trifluoroacetic acid (CID 157488266) is 4-[6-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]-2-oxohexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]anilino]-4-oxobutanoic acid;N-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenyl]-8-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[6-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]-2-oxohexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]anilino]-4-oxobutanoic acid;N-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenyl]-8-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[6-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]-2-oxohexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]anilino]-4-oxobutanoic acid;N-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenyl]-8-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanamide;2,2,2-trifluoroacetic acid is CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)CC(CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCC(=O)CCCCOCCOCCOCCCCC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1.CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)C[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCC(=O)O)c1.NCCCOCCOCCOCCCCC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[6-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]-2-oxohexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]anilino]-4-oxobutanoic acid;N-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenyl]-8-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanamide;2,2,2-trifluoroacetic acid?

The InChIKey is LHBOGLFXHJCWHB-FYWBBVOGSA-N. The full InChI is InChI=1S/C62H80N4O16.C35H46N2O8.C26H35N3O9.C2HF3O2/c1-6-62(2,3)57(72)61(76)65-30-10-7-20-48(65)50(69)39-43(24-22-41-23-27-51(77-4)53(37-41)78-5)42-15-13-16-44(38-42)63-54(70)28-25-45(67)17-8-11-31-79-33-35-81-36-34-80-32-12-9-18-46(68)40-82-52-21-14-19-47-56(52)60(75)66(59(47)74)49-26-29-55(71)64-58(49)73;1-6-35(2,3)33(42)34(43)37-19-8-7-12-27(37)28(38)22-25(15-13-23-14-16-29(44-4)30(20-23)45-5)24-10-9-11-26(21-24)36-31(39)17-18-32(40)41;27-10-4-12-36-14-16-37-15-13-35-11-2-1-5-18(30)17-38-21-7-3-6-19-23(21)26(34)29(25(19)33)20-8-9-22(31)28-24(20)32;3-2(4,5)1(6)7/h13-16,19,21,23,27,37-38,43,48-49H,6-12,17-18,20,22,24-26,28-36,39-40H2,1-5H3,(H,63,70)(H,64,71,73);9-11,14,16,20-21,25,27H,6-8,12-13,15,17-19,22H2,1-5H3,(H,36,39)(H,40,41);3,6-7,20H,1-2,4-5,8-17,27H2,(H,28,31,32);(H,6,7)/t;25-,27?;;/m.0../s1.

What are the key properties of 4-[6-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]-2-oxohexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]anilino]-4-oxobutanoic acid;N-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenyl]-8-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanamide;2,2,2-trifluoroacetic acid?

4-[6-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]-2-oxohexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]anilino]-4-oxobutanoic acid;N-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenyl]-8-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanamide;2,2,2-trifluoroacetic acid has a molecular weight of 2407.69 g/mol, XLogP of 14.30, 70 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]-2-oxohexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]anilino]-4-oxobutanoic acid;N-[3-[(3S)-5-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]-1-oxopentan-3-yl]phenyl]-8-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-5-oxohexoxy]ethoxy]ethoxy]-4-oxooctanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157488266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).