bis(N-(2-acetamidoethyl)-2-methylbutanamide);bis(N-(2-acetamidoethyl)-2-methylprop-2-enamide);[3-[[4-[1-[[3-borono-5-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-5-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;2-hydroxyethyl 2-methylprop-2-enoate;2-(2-oxopropanoyloxy)ethyl 2-methylprop-2-enoate;[3,6,8-tris[3-(2-methylprop-2-enoylamino)propylsulfamoyl]pyren-1-yl] acetate;tetrabromide

C128H174B2Br4N18O31S3 — CID 157347880

IUPACbis(N-(2-acetamidoethyl)-2-methylbutanamide);bis(N-(2-acetamidoethyl)-2-methylprop-2-enamide);[3-[[4-[1-[[3-borono-5-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-5-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;2-hydroxyethyl 2-methylprop-2-enoate;2-(2-oxopropanoyloxy)ethyl 2-methylprop-2-enoate;[3,6,8-tris[3-(2-methylprop-2-enoylamino)propylsulfamoyl]pyren-1-yl] acetate;tetrabromide
SMILESC=C(C)C(=O)NCCCNS(=O)(=O)c1cc(OC(C)=O)c2ccc3c(S(=O)(=O)NCCCNC(=O)C(=C)C)cc(S(=O)(=O)NCCCNC(=O)C(=C)C)c4ccc1c2c34.C=C(C)C(=O)NCCNC(C)=O.C=C(C)C(=O)NCCNC(C)=O.C=C(C)C(=O)OCCO.C=C(C)C(=O)OCCOC(=O)C(C)=O.C=Cc1cc[n+](Cc2cc(C[n+]3ccc(-c4cc[n+](Cc5cc(C[n+]6ccc(C=C)cc6)cc(B(O)O)c5)cc4)cc3)cc(B(O)O)c2)cc1.CCC(C)C(=O)NCCNC(C)=O.CCC(C)C(=O)NCCNC(C)=O.[Br-].[Br-].[Br-].[Br-]
InChIInChI=1S/C40H40B2N4O4.C39H48N6O11S3.2C9H18N2O2.C9H12O5.2C8H14N2O2.C6H10O3.4BrH/c1-3-31-5-13-43(14-6-31)27-33-21-35(25-39(23-33)41(47)48)29-45-17-9-37(10-18-45)38-11-19-46(20-12-38)30-36-22-34(24-40(26-36)42(49)50)28-44-15-7-32(4-2)8-16-44;1-23(2)37(47)40-15-8-18-43-57(50,51)32-21-31(56-26(7)46)27-11-12-29-33(58(52,53)44-19-9-16-41-38(48)24(3)4)22-34(30-14-13-28(32)35(27)36(29)30)59(54,55)45-20-10-17-42-39(49)25(5)6;2*1-4-7(2)9(13)11-6-5-10-8(3)12;1-6(2)8(11)13-4-5-14-9(12)7(3)10;2*1-6(2)8(12)10-5-4-9-7(3)11;1-5(2)6(8)9-4-3-7;;;;/h3-26,47-50H,1-2,27-30H2;11-14,21-22,43-45H,1,3,5,8-10,15-20H2,2,4,6-7H3,(H,40,47)(H,41,48)(H,42,49);2*7H,4-6H2,1-3H3,(H,10,12)(H,11,13);1,4-5H2,2-3H3;2*1,4-5H2,2-3H3,(H,9,11)(H,10,12);7H,1,3-4H2,2H3;4*1H/q+4;;;;;;;;;;;/p-4
InChIKeyUPUQQMZUGDGXEX-UHFFFAOYSA-J
MW2898.34 g/mol
LogP-7.52
Rot. Bonds61

About bis(N-(2-acetamidoethyl)-2-methylbutanamide);bis(N-(2-acetamidoethyl)-2-methylprop-2-enamide);[3-[[4-[1-[[3-borono-5-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-5-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;2-hydroxyethyl 2-methylprop-2-enoate;2-(2-oxopropanoyloxy)ethyl 2-methylprop-2-enoate;[3,6,8-tris[3-(2-methylprop-2-enoylamino)propylsulfamoyl]pyren-1-yl] acetate;tetrabromide

bis(N-(2-acetamidoethyl)-2-methylbutanamide);bis(N-(2-acetamidoethyl)-2-methylprop-2-enamide);[3-[[4-[1-[[3-borono-5-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-5-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;2-hydroxyethyl 2-methylprop-2-enoate;2-(2-oxopropanoyloxy)ethyl 2-methylprop-2-enoate;[3,6,8-tris[3-(2-methylprop-2-enoylamino)propylsulfamoyl]pyren-1-yl] acetate;tetrabromide (PubChem CID 157347880) has the molecular formula C128H174B2Br4N18O31S3 and a molecular weight of 2898.34 g/mol. Its IUPAC name is bis(N-(2-acetamidoethyl)-2-methylbutanamide);bis(N-(2-acetamidoethyl)-2-methylprop-2-enamide);[3-[[4-[1-[[3-borono-5-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-5-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;2-hydroxyethyl 2-methylprop-2-enoate;2-(2-oxopropanoyloxy)ethyl 2-methylprop-2-enoate;[3,6,8-tris[3-(2-methylprop-2-enoylamino)propylsulfamoyl]pyren-1-yl] acetate;tetrabromide.

Molecular Properties

Compound Namebis(N-(2-acetamidoethyl)-2-methylbutanamide);bis(N-(2-acetamidoethyl)-2-methylprop-2-enamide);[3-[[4-[1-[[3-borono-5-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-5-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;2-hydroxyethyl 2-methylprop-2-enoate;2-(2-oxopropanoyloxy)ethyl 2-methylprop-2-enoate;[3,6,8-tris[3-(2-methylprop-2-enoylamino)propylsulfamoyl]pyren-1-yl] acetate;tetrabromide
PubChem CID157347880
Molecular FormulaC128H174B2Br4N18O31S3
Molecular Weight2898.34 g/mol
Exact Mass2892.87
IUPAC Namebis(N-(2-acetamidoethyl)-2-methylbutanamide);bis(N-(2-acetamidoethyl)-2-methylprop-2-enamide);[3-[[4-[1-[[3-borono-5-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-5-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;2-hydroxyethyl 2-methylprop-2-enoate;2-(2-oxopropanoyloxy)ethyl 2-methylprop-2-enoate;[3,6,8-tris[3-(2-methylprop-2-enoylamino)propylsulfamoyl]pyren-1-yl] acetate;tetrabromide
SMILESC=C(C)C(=O)NCCCNS(=O)(=O)c1cc(OC(C)=O)c2ccc3c(S(=O)(=O)NCCCNC(=O)C(=C)C)cc(S(=O)(=O)NCCCNC(=O)C(=C)C)c4ccc1c2c34.C=C(C)C(=O)NCCNC(C)=O.C=C(C)C(=O)NCCNC(C)=O.C=C(C)C(=O)OCCO.C=C(C)C(=O)OCCOC(=O)C(C)=O.C=Cc1cc[n+](Cc2cc(C[n+]3ccc(-c4cc[n+](Cc5cc(C[n+]6ccc(C=C)cc6)cc(B(O)O)c5)cc4)cc3)cc(B(O)O)c2)cc1.CCC(C)C(=O)NCCNC(C)=O.CCC(C)C(=O)NCCNC(C)=O.[Br-].[Br-].[Br-].[Br-]
InChIInChI=1S/C40H40B2N4O4.C39H48N6O11S3.2C9H18N2O2.C9H12O5.2C8H14N2O2.C6H10O3.4BrH/c1-3-31-5-13-43(14-6-31)27-33-21-35(25-39(23-33)41(47)48)29-45-17-9-37(10-18-45)38-11-19-46(20-12-38)30-36-22-34(24-40(26-36)42(49)50)28-44-15-7-32(4-2)8-16-44;1-23(2)37(47)40-15-8-18-43-57(50,51)32-21-31(56-26(7)46)27-11-12-29-33(58(52,53)44-19-9-16-41-38(48)24(3)4)22-34(30-14-13-28(32)35(27)36(29)30)59(54,55)45-20-10-17-42-39(49)25(5)6;2*1-4-7(2)9(13)11-6-5-10-8(3)12;1-6(2)8(11)13-4-5-14-9(12)7(3)10;2*1-6(2)8(12)10-5-4-9-7(3)11;1-5(2)6(8)9-4-3-7;;;;/h3-26,47-50H,1-2,27-30H2;11-14,21-22,43-45H,1,3,5,8-10,15-20H2,2,4,6-7H3,(H,40,47)(H,41,48)(H,42,49);2*7H,4-6H2,1-3H3,(H,10,12)(H,11,13);1,4-5H2,2-3H3;2*1,4-5H2,2-3H3,(H,9,11)(H,10,12);7H,1,3-4H2,2H3;4*1H/q+4;;;;;;;;;;;/p-4
InChIKeyUPUQQMZUGDGXEX-UHFFFAOYSA-J
XLogP-7.52
TPSA697.55 Ų
H-Bond Donors19
H-Bond Acceptors31
Rotatable Bonds61
Heavy Atoms186
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002898.34
LogP ≤ 5-7.52
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis(N-(2-acetamidoethyl)-2-methylbutanamide);bis(N-(2-acetamidoethyl)-2-methylprop-2-enamide);[3-[[4-[1-[[3-borono-5-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-5-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;2-hydroxyethyl 2-methylprop-2-enoate;2-(2-oxopropanoyloxy)ethyl 2-methylprop-2-enoate;[3,6,8-tris[3-(2-methylprop-2-enoylamino)propylsulfamoyl]pyren-1-yl] acetate;tetrabromide 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 bis(N-(2-acetamidoethyl)-2-methylbutanamide);bis(N-(2-acetamidoethyl)-2-methylprop-2-enamide);[3-[[4-[1-[[3-borono-5-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-5-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;2-hydroxyethyl 2-methylprop-2-enoate;2-(2-oxopropanoyloxy)ethyl 2-methylprop-2-enoate;[3,6,8-tris[3-(2-methylprop-2-enoylamino)propylsulfamoyl]pyren-1-yl] acetate;tetrabromide?
The IUPAC name of bis(N-(2-acetamidoethyl)-2-methylbutanamide);bis(N-(2-acetamidoethyl)-2-methylprop-2-enamide);[3-[[4-[1-[[3-borono-5-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-5-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;2-hydroxyethyl 2-methylprop-2-enoate;2-(2-oxopropanoyloxy)ethyl 2-methylprop-2-enoate;[3,6,8-tris[3-(2-methylprop-2-enoylamino)propylsulfamoyl]pyren-1-yl] acetate;tetrabromide (CID 157347880) is bis(N-(2-acetamidoethyl)-2-methylbutanamide);bis(N-(2-acetamidoethyl)-2-methylprop-2-enamide);[3-[[4-[1-[[3-borono-5-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-5-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;2-hydroxyethyl 2-methylprop-2-enoate;2-(2-oxopropanoyloxy)ethyl 2-methylprop-2-enoate;[3,6,8-tris[3-(2-methylprop-2-enoylamino)propylsulfamoyl]pyren-1-yl] acetate;tetrabromide.
What is the SMILES notation for bis(N-(2-acetamidoethyl)-2-methylbutanamide);bis(N-(2-acetamidoethyl)-2-methylprop-2-enamide);[3-[[4-[1-[[3-borono-5-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-5-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;2-hydroxyethyl 2-methylprop-2-enoate;2-(2-oxopropanoyloxy)ethyl 2-methylprop-2-enoate;[3,6,8-tris[3-(2-methylprop-2-enoylamino)propylsulfamoyl]pyren-1-yl] acetate;tetrabromide?
The canonical SMILES for bis(N-(2-acetamidoethyl)-2-methylbutanamide);bis(N-(2-acetamidoethyl)-2-methylprop-2-enamide);[3-[[4-[1-[[3-borono-5-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-5-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;2-hydroxyethyl 2-methylprop-2-enoate;2-(2-oxopropanoyloxy)ethyl 2-methylprop-2-enoate;[3,6,8-tris[3-(2-methylprop-2-enoylamino)propylsulfamoyl]pyren-1-yl] acetate;tetrabromide is C=C(C)C(=O)NCCCNS(=O)(=O)c1cc(OC(C)=O)c2ccc3c(S(=O)(=O)NCCCNC(=O)C(=C)C)cc(S(=O)(=O)NCCCNC(=O)C(=C)C)c4ccc1c2c34.C=C(C)C(=O)NCCNC(C)=O.C=C(C)C(=O)NCCNC(C)=O.C=C(C)C(=O)OCCO.C=C(C)C(=O)OCCOC(=O)C(C)=O.C=Cc1cc[n+](Cc2cc(C[n+]3ccc(-c4cc[n+](Cc5cc(C[n+]6ccc(C=C)cc6)cc(B(O)O)c5)cc4)cc3)cc(B(O)O)c2)cc1.CCC(C)C(=O)NCCNC(C)=O.CCC(C)C(=O)NCCNC(C)=O.[Br-].[Br-].[Br-].[Br-].
What is the InChIKey of bis(N-(2-acetamidoethyl)-2-methylbutanamide);bis(N-(2-acetamidoethyl)-2-methylprop-2-enamide);[3-[[4-[1-[[3-borono-5-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-5-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;2-hydroxyethyl 2-methylprop-2-enoate;2-(2-oxopropanoyloxy)ethyl 2-methylprop-2-enoate;[3,6,8-tris[3-(2-methylprop-2-enoylamino)propylsulfamoyl]pyren-1-yl] acetate;tetrabromide?
The InChIKey is UPUQQMZUGDGXEX-UHFFFAOYSA-J. The full InChI is InChI=1S/C40H40B2N4O4.C39H48N6O11S3.2C9H18N2O2.C9H12O5.2C8H14N2O2.C6H10O3.4BrH/c1-3-31-5-13-43(14-6-31)27-33-21-35(25-39(23-33)41(47)48)29-45-17-9-37(10-18-45)38-11-19-46(20-12-38)30-36-22-34(24-40(26-36)42(49)50)28-44-15-7-32(4-2)8-16-44;1-23(2)37(47)40-15-8-18-43-57(50,51)32-21-31(56-26(7)46)27-11-12-29-33(58(52,53)44-19-9-16-41-38(48)24(3)4)22-34(30-14-13-28(32)35(27)36(29)30)59(54,55)45-20-10-17-42-39(49)25(5)6;2*1-4-7(2)9(13)11-6-5-10-8(3)12;1-6(2)8(11)13-4-5-14-9(12)7(3)10;2*1-6(2)8(12)10-5-4-9-7(3)11;1-5(2)6(8)9-4-3-7;;;;/h3-26,47-50H,1-2,27-30H2;11-14,21-22,43-45H,1,3,5,8-10,15-20H2,2,4,6-7H3,(H,40,47)(H,41,48)(H,42,49);2*7H,4-6H2,1-3H3,(H,10,12)(H,11,13);1,4-5H2,2-3H3;2*1,4-5H2,2-3H3,(H,9,11)(H,10,12);7H,1,3-4H2,2H3;4*1H/q+4;;;;;;;;;;;/p-4.
What are the key properties of bis(N-(2-acetamidoethyl)-2-methylbutanamide);bis(N-(2-acetamidoethyl)-2-methylprop-2-enamide);[3-[[4-[1-[[3-borono-5-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-5-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;2-hydroxyethyl 2-methylprop-2-enoate;2-(2-oxopropanoyloxy)ethyl 2-methylprop-2-enoate;[3,6,8-tris[3-(2-methylprop-2-enoylamino)propylsulfamoyl]pyren-1-yl] acetate;tetrabromide?
bis(N-(2-acetamidoethyl)-2-methylbutanamide);bis(N-(2-acetamidoethyl)-2-methylprop-2-enamide);[3-[[4-[1-[[3-borono-5-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-5-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;2-hydroxyethyl 2-methylprop-2-enoate;2-(2-oxopropanoyloxy)ethyl 2-methylprop-2-enoate;[3,6,8-tris[3-(2-methylprop-2-enoylamino)propylsulfamoyl]pyren-1-yl] acetate;tetrabromide has a molecular weight of 2898.34 g/mol, XLogP of -7.52, 61 rotatable bonds, 19 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-(2-acetamidoethyl)-2-methylbutanamide);bis(N-(2-acetamidoethyl)-2-methylprop-2-enamide);[3-[[4-[1-[[3-borono-5-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-5-[(4-ethenylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;2-hydroxyethyl 2-methylprop-2-enoate;2-(2-oxopropanoyloxy)ethyl 2-methylprop-2-enoate;[3,6,8-tris[3-(2-methylprop-2-enoylamino)propylsulfamoyl]pyren-1-yl] acetate;tetrabromide is sourced from PubChem (CID 157347880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).