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;molecular bromine;pyridine-4-carboxylic acid;hydroxide

C133H136B3Br3LiN25O28+2 — CID 161066830

IUPAClithium;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;molecular bromine;pyridine-4-carboxylic acid;hydroxide
SMILESBrBr.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.[Li+].[OH-]
InChIInChI=1S/C40H40B2N6O8.C26H26N6O4.C20H16N4O4.C19H14N4O4.C8H10N2O2.C7H8BBrO2.C7H14N2O.C6H5NO2.Br2.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;1-2;;/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);;;1H2/q;;;;;;;;;+1;/p+1
InChIKeyYYOURFOJMYZNPH-UHFFFAOYSA-O
MW2811.79 g/mol
LogP8.50
Rot. Bonds44

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;molecular bromine;pyridine-4-carboxylic acid;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;molecular bromine;pyridine-4-carboxylic acid;hydroxide (PubChem CID 161066830) has the molecular formula C133H136B3Br3LiN25O28+2 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;molecular bromine;pyridine-4-carboxylic acid;hydroxide.

Molecular Properties

Compound Namelithium;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;molecular bromine;pyridine-4-carboxylic acid;hydroxide
PubChem CID161066830
Molecular FormulaC133H136B3Br3LiN25O28+2
Molecular Weight2811.79 g/mol
Exact Mass2807.80
IUPAC Namelithium;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;molecular bromine;pyridine-4-carboxylic acid;hydroxide
SMILESBrBr.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.[Li+].[OH-]
InChIInChI=1S/C40H40B2N6O8.C26H26N6O4.C20H16N4O4.C19H14N4O4.C8H10N2O2.C7H8BBrO2.C7H14N2O.C6H5NO2.Br2.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;1-2;;/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);;;1H2/q;;;;;;;;;+1;/p+1
InChIKeyYYOURFOJMYZNPH-UHFFFAOYSA-O
XLogP8.50
TPSA832.93 Ų
H-Bond Donors24
H-Bond Acceptors36
Rotatable Bonds44
Heavy Atoms193
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002811.79
LogP ≤ 58.50
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1036

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'}

Analyze 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;molecular bromine;pyridine-4-carboxylic acid;hydroxide with MolForge

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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;molecular bromine;pyridine-4-carboxylic acid;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;molecular bromine;pyridine-4-carboxylic acid;hydroxide (CID 161066830) 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;molecular bromine;pyridine-4-carboxylic acid;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;molecular bromine;pyridine-4-carboxylic acid;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;molecular bromine;pyridine-4-carboxylic acid;hydroxide is BrBr.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.[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;molecular bromine;pyridine-4-carboxylic acid;hydroxide?
The InChIKey is YYOURFOJMYZNPH-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H40B2N6O8.C26H26N6O4.C20H16N4O4.C19H14N4O4.C8H10N2O2.C7H8BBrO2.C7H14N2O.C6H5NO2.Br2.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;1-2;;/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);;;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;molecular bromine;pyridine-4-carboxylic acid;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;molecular bromine;pyridine-4-carboxylic acid;hydroxide has a molecular weight of 2811.79 g/mol, XLogP of 8.50, 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;molecular bromine;pyridine-4-carboxylic acid;hydroxide is sourced from PubChem (CID 161066830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).