bis(2,5-dioxopyrrolidin-1-yl) 2,3-dihydroxybutanedioate;7-[3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propoxy]-N-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-2,3-dihydroxy-4-oxoheptanamide;2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethanamine;N,N-diethylethanamine;methane

C91H121Cl6N9O25S3 — CID 160998796

About bis(2,5-dioxopyrrolidin-1-yl) 2,3-dihydroxybutanedioate;7-[3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propoxy]-N-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-2,3-dihydroxy-4-oxoheptanamide;2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethanamine;N,N-diethylethanamine;methane

bis(2,5-dioxopyrrolidin-1-yl) 2,3-dihydroxybutanedioate;7-[3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propoxy]-N-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-2,3-dihydroxy-4-oxoheptanamide;2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethanamine;N,N-diethylethanamine;methane (PubChem CID 160998796) has the molecular formula C91H121Cl6N9O25S3 and a molecular weight of 2049.93 g/mol. Its IUPAC name is bis(2,5-dioxopyrrolidin-1-yl) 2,3-dihydroxybutanedioate;7-[3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propoxy]-N-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-2,3-dihydroxy-4-oxoheptanamide;2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethanamine;N,N-diethylethanamine;methane.

Molecular Properties

• Compound Name: bis(2,5-dioxopyrrolidin-1-yl) 2,3-dihydroxybutanedioate;7-[3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propoxy]-N-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-2,3-dihydroxy-4-oxoheptanamide;2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethanamine;N,N-diethylethanamine;methane
• PubChem CID: 160998796
• Molecular Formula: C91H121Cl6N9O25S3
• Molecular Weight: 2049.93 g/mol
• Exact Mass: 2045.58
• IUPAC Name: bis(2,5-dioxopyrrolidin-1-yl) 2,3-dihydroxybutanedioate;7-[3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propoxy]-N-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-2,3-dihydroxy-4-oxoheptanamide;2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethanamine;N,N-diethylethanamine;methane
• SMILES: C.CCN(CC)CC.CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)CCCOCCOCCN)c2)C1.CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)CCCOCCOCCNC(=O)C(O)C(O)C(=O)CCCOCCCNS(=O)(=O)c3cccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1.O=C(ON1C(=O)CCC1=O)C(O)C(O)C(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C49H60Cl4N4O11S2.C23H30Cl2N2O4S.C12H12N2O10.C6H15N.CH4/c1-56-28-40(38-24-34(50)26-44(52)42(38)30-56)32-8-3-10-36(22-32)69(62,63)21-7-17-67-19-20-68-18-14-54-49(61)48(60)47(59)46(58)12-5-15-66-16-6-13-55-70(64,65)37-11-4-9-33(23-37)41-29-57(2)31-43-39(41)25-35(51)27-45(43)53;1-27-15-21(20-13-18(24)14-23(25)22(20)16-27)17-4-2-5-19(12-17)32(28,29)11-3-7-30-9-10-31-8-6-26;15-5-1-2-6(16)13(5)23-11(21)9(19)10(20)12(22)24-14-7(17)3-4-8(14)18;1-4-7(5-2)6-3;/h3-4,8-11,22-27,40-41,47-48,55,59-60H,5-7,12-21,28-31H2,1-2H3,(H,54,61);2,4-5,12-14,21H,3,6-11,15-16,26H2,1H3;9-10,19-20H,1-4H2;4-6H2,1-3H3;1H4
• InChIKey: TVPBHMVPOALQPW-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 454.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 45
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2049.93
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	7
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) 2,3-dihydroxybutanedioate;7-[3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propoxy]-N-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-2,3-dihydroxy-4-oxoheptanamide;2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethanamine;N,N-diethylethanamine;methane?

The IUPAC name of bis(2,5-dioxopyrrolidin-1-yl) 2,3-dihydroxybutanedioate;7-[3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propoxy]-N-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-2,3-dihydroxy-4-oxoheptanamide;2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethanamine;N,N-diethylethanamine;methane (CID 160998796) is bis(2,5-dioxopyrrolidin-1-yl) 2,3-dihydroxybutanedioate;7-[3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propoxy]-N-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-2,3-dihydroxy-4-oxoheptanamide;2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethanamine;N,N-diethylethanamine;methane.

What is the SMILES notation for bis(2,5-dioxopyrrolidin-1-yl) 2,3-dihydroxybutanedioate;7-[3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propoxy]-N-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-2,3-dihydroxy-4-oxoheptanamide;2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethanamine;N,N-diethylethanamine;methane?

The canonical SMILES for bis(2,5-dioxopyrrolidin-1-yl) 2,3-dihydroxybutanedioate;7-[3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propoxy]-N-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-2,3-dihydroxy-4-oxoheptanamide;2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethanamine;N,N-diethylethanamine;methane is C.CCN(CC)CC.CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)CCCOCCOCCN)c2)C1.CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)CCCOCCOCCNC(=O)C(O)C(O)C(=O)CCCOCCCNS(=O)(=O)c3cccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1.O=C(ON1C(=O)CCC1=O)C(O)C(O)C(=O)ON1C(=O)CCC1=O.

What is the InChIKey of bis(2,5-dioxopyrrolidin-1-yl) 2,3-dihydroxybutanedioate;7-[3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propoxy]-N-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-2,3-dihydroxy-4-oxoheptanamide;2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethanamine;N,N-diethylethanamine;methane?

The InChIKey is TVPBHMVPOALQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H60Cl4N4O11S2.C23H30Cl2N2O4S.C12H12N2O10.C6H15N.CH4/c1-56-28-40(38-24-34(50)26-44(52)42(38)30-56)32-8-3-10-36(22-32)69(62,63)21-7-17-67-19-20-68-18-14-54-49(61)48(60)47(59)46(58)12-5-15-66-16-6-13-55-70(64,65)37-11-4-9-33(23-37)41-29-57(2)31-43-39(41)25-35(51)27-45(43)53;1-27-15-21(20-13-18(24)14-23(25)22(20)16-27)17-4-2-5-19(12-17)32(28,29)11-3-7-30-9-10-31-8-6-26;15-5-1-2-6(16)13(5)23-11(21)9(19)10(20)12(22)24-14-7(17)3-4-8(14)18;1-4-7(5-2)6-3;/h3-4,8-11,22-27,40-41,47-48,55,59-60H,5-7,12-21,28-31H2,1-2H3,(H,54,61);2,4-5,12-14,21H,3,6-11,15-16,26H2,1H3;9-10,19-20H,1-4H2;4-6H2,1-3H3;1H4.

What are the key properties of bis(2,5-dioxopyrrolidin-1-yl) 2,3-dihydroxybutanedioate;7-[3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propoxy]-N-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-2,3-dihydroxy-4-oxoheptanamide;2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethanamine;N,N-diethylethanamine;methane?

bis(2,5-dioxopyrrolidin-1-yl) 2,3-dihydroxybutanedioate;7-[3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propoxy]-N-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-2,3-dihydroxy-4-oxoheptanamide;2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethanamine;N,N-diethylethanamine;methane has a molecular weight of 2049.93 g/mol, XLogP of 8.86, 45 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,5-dioxopyrrolidin-1-yl) 2,3-dihydroxybutanedioate;7-[3-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]propoxy]-N-[2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethyl]-2,3-dihydroxy-4-oxoheptanamide;2-[2-[3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylpropoxy]ethoxy]ethanamine;N,N-diethylethanamine;methane is sourced from PubChem (CID 160998796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).