bis(2,5-dioxopyrrolidin-1-yl) butanedioate;deuterio(fluoro)methane;N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]-4-oxoheptanamide;2-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)

C97H123Cl6F7N8O27S2 — CID 159225955

About bis(2,5-dioxopyrrolidin-1-yl) butanedioate;deuterio(fluoro)methane;N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]-4-oxoheptanamide;2-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)

bis(2,5-dioxopyrrolidin-1-yl) butanedioate;deuterio(fluoro)methane;N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]-4-oxoheptanamide;2-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]ethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 159225955) has the molecular formula C97H123Cl6F7N8O27S2 and a molecular weight of 2243.92 g/mol. Its IUPAC name is bis(2,5-dioxopyrrolidin-1-yl) butanedioate;deuterio(fluoro)methane;N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]-4-oxoheptanamide;2-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]ethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: bis(2,5-dioxopyrrolidin-1-yl) butanedioate;deuterio(fluoro)methane;N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]-4-oxoheptanamide;2-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159225955
• Molecular Formula: C97H123Cl6F7N8O27S2
• Molecular Weight: 2243.92 g/mol
• Exact Mass: 2239.60
• IUPAC Name: bis(2,5-dioxopyrrolidin-1-yl) butanedioate;deuterio(fluoro)methane;N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]-4-oxoheptanamide;2-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(CNCCOCCOCCOCCNC(=O)CCC(=O)CCCOCCOCCOCCCS(=O)(=O)c3cccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1.CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)CCCOCCOCCOCCN)c2)C1.O=C(CCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[2H]CF
• InChI: InChI=1S/C55H72Cl4N4O10S.C25H34Cl2N2O5S.C12H12N2O8.2C2HF3O2.CH3F/c1-62-36-49(47-31-43(56)33-53(58)51(47)38-62)41-8-3-7-40(29-41)35-60-14-18-70-22-26-73-27-23-71-19-15-61-55(65)13-12-45(64)10-5-16-68-20-24-72-25-21-69-17-6-28-74(66,67)46-11-4-9-42(30-46)50-37-63(2)39-52-48(50)32-44(57)34-54(52)59;1-29-17-23(22-15-20(26)16-25(27)24(22)18-29)19-4-2-5-21(14-19)35(30,31)13-3-7-32-9-11-34-12-10-33-8-6-28;15-7-1-2-8(16)13(7)21-11(19)5-6-12(20)22-14-9(17)3-4-10(14)18;2*3-2(4,5)1(6)7;1-2/h3-4,7-9,11,29-34,49-50,60H,5-6,10,12-28,35-39H2,1-2H3,(H,61,65);2,4-5,14-16,23H,3,6-13,17-18,28H2,1H3;1-6H2;2*(H,6,7);1H3/i;;;;;1D
• InChIKey: AJLSHJKIVORYCH-WTMQMJMGSA-N
• XLogP: 13.33
• TPSA: 447.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 53
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2243.92
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2,5-dioxopyrrolidin-1-yl) butanedioate;deuterio(fluoro)methane;N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]-4-oxoheptanamide;2-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of bis(2,5-dioxopyrrolidin-1-yl) butanedioate;deuterio(fluoro)methane;N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]-4-oxoheptanamide;2-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]ethanamine;bis(2,2,2-trifluoroacetic acid) (CID 159225955) is bis(2,5-dioxopyrrolidin-1-yl) butanedioate;deuterio(fluoro)methane;N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]-4-oxoheptanamide;2-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]ethanamine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for bis(2,5-dioxopyrrolidin-1-yl) butanedioate;deuterio(fluoro)methane;N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]-4-oxoheptanamide;2-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for bis(2,5-dioxopyrrolidin-1-yl) butanedioate;deuterio(fluoro)methane;N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]-4-oxoheptanamide;2-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]ethanamine;bis(2,2,2-trifluoroacetic acid) is CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(CNCCOCCOCCOCCNC(=O)CCC(=O)CCCOCCOCCOCCCS(=O)(=O)c3cccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1.CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)CCCOCCOCCOCCN)c2)C1.O=C(CCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[2H]CF.

What is the InChIKey of bis(2,5-dioxopyrrolidin-1-yl) butanedioate;deuterio(fluoro)methane;N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]-4-oxoheptanamide;2-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is AJLSHJKIVORYCH-WTMQMJMGSA-N. The full InChI is InChI=1S/C55H72Cl4N4O10S.C25H34Cl2N2O5S.C12H12N2O8.2C2HF3O2.CH3F/c1-62-36-49(47-31-43(56)33-53(58)51(47)38-62)41-8-3-7-40(29-41)35-60-14-18-70-22-26-73-27-23-71-19-15-61-55(65)13-12-45(64)10-5-16-68-20-24-72-25-21-69-17-6-28-74(66,67)46-11-4-9-42(30-46)50-37-63(2)39-52-48(50)32-44(57)34-54(52)59;1-29-17-23(22-15-20(26)16-25(27)24(22)18-29)19-4-2-5-21(14-19)35(30,31)13-3-7-32-9-11-34-12-10-33-8-6-28;15-7-1-2-8(16)13(7)21-11(19)5-6-12(20)22-14-9(17)3-4-10(14)18;2*3-2(4,5)1(6)7;1-2/h3-4,7-9,11,29-34,49-50,60H,5-6,10,12-28,35-39H2,1-2H3,(H,61,65);2,4-5,14-16,23H,3,6-13,17-18,28H2,1H3;1-6H2;2*(H,6,7);1H3/i;;;;;1D.

What are the key properties of bis(2,5-dioxopyrrolidin-1-yl) butanedioate;deuterio(fluoro)methane;N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]-4-oxoheptanamide;2-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)?

bis(2,5-dioxopyrrolidin-1-yl) butanedioate;deuterio(fluoro)methane;N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]-4-oxoheptanamide;2-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]ethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 2243.92 g/mol, XLogP of 13.33, 53 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,5-dioxopyrrolidin-1-yl) butanedioate;deuterio(fluoro)methane;N-[2-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]-4-oxoheptanamide;2-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethoxy]ethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159225955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).