lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;3,5-bis(pyridine-4-carbonylamino)benzoic acid;[2-[[4-[[3-[[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;methyl 3,5-bis(pyridine-4-carbonylamino)benzoate;methyl 3,5-diaminobenzoate;N-[3-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]-5-(pyridine-4-carbonylamino)phenyl]pyridine-4-carboxamide;pyridine-4-carboxylic acid;dibromide;hydroxide

C133H136B3Br3LiN25O28 — CID 159299498

About lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;3,5-bis(pyridine-4-carbonylamino)benzoic acid;[2-[[4-[[3-[[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;methyl 3,5-bis(pyridine-4-carbonylamino)benzoate;methyl 3,5-diaminobenzoate;N-[3-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]-5-(pyridine-4-carbonylamino)phenyl]pyridine-4-carboxamide;pyridine-4-carboxylic acid;dibromide;hydroxide

lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;3,5-bis(pyridine-4-carbonylamino)benzoic acid;[2-[[4-[[3-[[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;methyl 3,5-bis(pyridine-4-carbonylamino)benzoate;methyl 3,5-diaminobenzoate;N-[3-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]-5-(pyridine-4-carbonylamino)phenyl]pyridine-4-carboxamide;pyridine-4-carboxylic acid;dibromide;hydroxide (PubChem CID 159299498) has the molecular formula C133H136B3Br3LiN25O28 and a molecular weight of 2811.79 g/mol. Its IUPAC name is lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;3,5-bis(pyridine-4-carbonylamino)benzoic acid;[2-[[4-[[3-[[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;methyl 3,5-bis(pyridine-4-carbonylamino)benzoate;methyl 3,5-diaminobenzoate;N-[3-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]-5-(pyridine-4-carbonylamino)phenyl]pyridine-4-carboxamide;pyridine-4-carboxylic acid;dibromide;hydroxide.

Molecular Properties

• Compound Name: lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;3,5-bis(pyridine-4-carbonylamino)benzoic acid;[2-[[4-[[3-[[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;methyl 3,5-bis(pyridine-4-carbonylamino)benzoate;methyl 3,5-diaminobenzoate;N-[3-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]-5-(pyridine-4-carbonylamino)phenyl]pyridine-4-carboxamide;pyridine-4-carboxylic acid;dibromide;hydroxide
• PubChem CID: 159299498
• Molecular Formula: C133H136B3Br3LiN25O28
• Molecular Weight: 2811.79 g/mol
• Exact Mass: 2807.80
• IUPAC Name: lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;3,5-bis(pyridine-4-carbonylamino)benzoic acid;[2-[[4-[[3-[[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;methyl 3,5-bis(pyridine-4-carbonylamino)benzoate;methyl 3,5-diaminobenzoate;N-[3-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]-5-(pyridine-4-carbonylamino)phenyl]pyridine-4-carboxamide;pyridine-4-carboxylic acid;dibromide;hydroxide
• SMILES: C=C(C)C(=O)NCCCN.C=C(C)C(=O)NCCCNC(=O)c1cc(NC(=O)c2cc[n+](Cc3ccccc3B(O)O)cc2)cc(NC(=O)c2cc[n+](Cc3ccccc3B(O)O)cc2)c1.C=C(C)C(=O)NCCCNC(=O)c1cc(NC(=O)c2ccncc2)cc(NC(=O)c2ccncc2)c1.COC(=O)c1cc(N)cc(N)c1.COC(=O)c1cc(NC(=O)c2ccncc2)cc(NC(=O)c2ccncc2)c1.O=C(O)c1cc(NC(=O)c2ccncc2)cc(NC(=O)c2ccncc2)c1.O=C(O)c1ccncc1.OB(O)c1ccccc1CBr.[Br-].[Br-].[Li+].[OH-]
• InChI: InChI=1S/C40H40B2N6O8.C26H26N6O4.C20H16N4O4.C19H14N4O4.C8H10N2O2.C7H8BBrO2.C7H14N2O.C6H5NO2.2BrH.Li.H2O/c1-27(2)37(49)43-16-7-17-44-38(50)32-22-33(45-39(51)28-12-18-47(19-13-28)25-30-8-3-5-10-35(30)41(53)54)24-34(23-32)46-40(52)29-14-20-48(21-15-29)26-31-9-4-6-11-36(31)42(55)56;1-17(2)23(33)29-8-3-9-30-24(34)20-14-21(31-25(35)18-4-10-27-11-5-18)16-22(15-20)32-26(36)19-6-12-28-13-7-19;1-28-20(27)15-10-16(23-18(25)13-2-6-21-7-3-13)12-17(11-15)24-19(26)14-4-8-22-9-5-14;24-17(12-1-5-20-6-2-12)22-15-9-14(19(26)27)10-16(11-15)23-18(25)13-3-7-21-8-4-13;1-12-8(11)5-2-6(9)4-7(10)3-5;9-5-6-3-1-2-4-7(6)8(10)11;1-6(2)7(10)9-5-3-4-8;8-6(9)5-1-3-7-4-2-5;;;;/h3-6,8-15,18-24,53-56H,1,7,16-17,25-26H2,2H3,(H2-2,43,44,45,46,49,50,51,52);4-7,10-16H,1,3,8-9H2,2H3,(H,29,33)(H,30,34)(H,31,35)(H,32,36);2-12H,1H3,(H,23,25)(H,24,26);1-11H,(H,22,24)(H,23,25)(H,26,27);2-4H,9-10H2,1H3;1-4,10-11H,5H2;1,3-5,8H2,2H3,(H,9,10);1-4H,(H,8,9);2*1H;;1H2/q;;;;;;;;;;+1;/p-1
• InChIKey: FTWKPDVBVMYCPC-UHFFFAOYSA-M
• XLogP: 0.82
• TPSA: 832.93 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 36
• Rotatable Bonds: 44
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2811.79
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;3,5-bis(pyridine-4-carbonylamino)benzoic acid;[2-[[4-[[3-[[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;methyl 3,5-bis(pyridine-4-carbonylamino)benzoate;methyl 3,5-diaminobenzoate;N-[3-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]-5-(pyridine-4-carbonylamino)phenyl]pyridine-4-carboxamide;pyridine-4-carboxylic acid;dibromide;hydroxide?

The IUPAC name of lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;3,5-bis(pyridine-4-carbonylamino)benzoic acid;[2-[[4-[[3-[[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;methyl 3,5-bis(pyridine-4-carbonylamino)benzoate;methyl 3,5-diaminobenzoate;N-[3-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]-5-(pyridine-4-carbonylamino)phenyl]pyridine-4-carboxamide;pyridine-4-carboxylic acid;dibromide;hydroxide (CID 159299498) is lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;3,5-bis(pyridine-4-carbonylamino)benzoic acid;[2-[[4-[[3-[[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;methyl 3,5-bis(pyridine-4-carbonylamino)benzoate;methyl 3,5-diaminobenzoate;N-[3-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]-5-(pyridine-4-carbonylamino)phenyl]pyridine-4-carboxamide;pyridine-4-carboxylic acid;dibromide;hydroxide.

What is the SMILES notation for lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;3,5-bis(pyridine-4-carbonylamino)benzoic acid;[2-[[4-[[3-[[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;methyl 3,5-bis(pyridine-4-carbonylamino)benzoate;methyl 3,5-diaminobenzoate;N-[3-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]-5-(pyridine-4-carbonylamino)phenyl]pyridine-4-carboxamide;pyridine-4-carboxylic acid;dibromide;hydroxide?

The canonical SMILES for lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;3,5-bis(pyridine-4-carbonylamino)benzoic acid;[2-[[4-[[3-[[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;methyl 3,5-bis(pyridine-4-carbonylamino)benzoate;methyl 3,5-diaminobenzoate;N-[3-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]-5-(pyridine-4-carbonylamino)phenyl]pyridine-4-carboxamide;pyridine-4-carboxylic acid;dibromide;hydroxide is C=C(C)C(=O)NCCCN.C=C(C)C(=O)NCCCNC(=O)c1cc(NC(=O)c2cc[n+](Cc3ccccc3B(O)O)cc2)cc(NC(=O)c2cc[n+](Cc3ccccc3B(O)O)cc2)c1.C=C(C)C(=O)NCCCNC(=O)c1cc(NC(=O)c2ccncc2)cc(NC(=O)c2ccncc2)c1.COC(=O)c1cc(N)cc(N)c1.COC(=O)c1cc(NC(=O)c2ccncc2)cc(NC(=O)c2ccncc2)c1.O=C(O)c1cc(NC(=O)c2ccncc2)cc(NC(=O)c2ccncc2)c1.O=C(O)c1ccncc1.OB(O)c1ccccc1CBr.[Br-].[Br-].[Li+].[OH-].

What is the InChIKey of lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;3,5-bis(pyridine-4-carbonylamino)benzoic acid;[2-[[4-[[3-[[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;methyl 3,5-bis(pyridine-4-carbonylamino)benzoate;methyl 3,5-diaminobenzoate;N-[3-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]-5-(pyridine-4-carbonylamino)phenyl]pyridine-4-carboxamide;pyridine-4-carboxylic acid;dibromide;hydroxide?

The InChIKey is FTWKPDVBVMYCPC-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H40B2N6O8.C26H26N6O4.C20H16N4O4.C19H14N4O4.C8H10N2O2.C7H8BBrO2.C7H14N2O.C6H5NO2.2BrH.Li.H2O/c1-27(2)37(49)43-16-7-17-44-38(50)32-22-33(45-39(51)28-12-18-47(19-13-28)25-30-8-3-5-10-35(30)41(53)54)24-34(23-32)46-40(52)29-14-20-48(21-15-29)26-31-9-4-6-11-36(31)42(55)56;1-17(2)23(33)29-8-3-9-30-24(34)20-14-21(31-25(35)18-4-10-27-11-5-18)16-22(15-20)32-26(36)19-6-12-28-13-7-19;1-28-20(27)15-10-16(23-18(25)13-2-6-21-7-3-13)12-17(11-15)24-19(26)14-4-8-22-9-5-14;24-17(12-1-5-20-6-2-12)22-15-9-14(19(26)27)10-16(11-15)23-18(25)13-3-7-21-8-4-13;1-12-8(11)5-2-6(9)4-7(10)3-5;9-5-6-3-1-2-4-7(6)8(10)11;1-6(2)7(10)9-5-3-4-8;8-6(9)5-1-3-7-4-2-5;;;;/h3-6,8-15,18-24,53-56H,1,7,16-17,25-26H2,2H3,(H2-2,43,44,45,46,49,50,51,52);4-7,10-16H,1,3,8-9H2,2H3,(H,29,33)(H,30,34)(H,31,35)(H,32,36);2-12H,1H3,(H,23,25)(H,24,26);1-11H,(H,22,24)(H,23,25)(H,26,27);2-4H,9-10H2,1H3;1-4,10-11H,5H2;1,3-5,8H2,2H3,(H,9,10);1-4H,(H,8,9);2*1H;;1H2/q;;;;;;;;;;+1;/p-1.

What are the key properties of lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;3,5-bis(pyridine-4-carbonylamino)benzoic acid;[2-[[4-[[3-[[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;methyl 3,5-bis(pyridine-4-carbonylamino)benzoate;methyl 3,5-diaminobenzoate;N-[3-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]-5-(pyridine-4-carbonylamino)phenyl]pyridine-4-carboxamide;pyridine-4-carboxylic acid;dibromide;hydroxide?

lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;3,5-bis(pyridine-4-carbonylamino)benzoic acid;[2-[[4-[[3-[[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;methyl 3,5-bis(pyridine-4-carbonylamino)benzoate;methyl 3,5-diaminobenzoate;N-[3-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]-5-(pyridine-4-carbonylamino)phenyl]pyridine-4-carboxamide;pyridine-4-carboxylic acid;dibromide;hydroxide has a molecular weight of 2811.79 g/mol, XLogP of 0.82, 44 rotatable bonds, 24 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;3,5-bis(pyridine-4-carbonylamino)benzoic acid;[2-[[4-[[3-[[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-5-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;methyl 3,5-bis(pyridine-4-carbonylamino)benzoate;methyl 3,5-diaminobenzoate;N-[3-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]-5-(pyridine-4-carbonylamino)phenyl]pyridine-4-carboxamide;pyridine-4-carboxylic acid;dibromide;hydroxide is sourced from PubChem (CID 159299498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).