N-(3-aminopropyl)-2-methylprop-2-enamide;2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;[2-[[4-[[6-[[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxohexan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;tert-butyl N-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxohexan-2-yl]carbamate;2,6-diamino-N-[3-(2-methylprop-2-enoylamino)propyl]hexanamide;methanol;N-[6-[3-(2-methylprop-2-enoylamino)propylamino]-6-oxo-5-(pyridine-4-carbonylamino)hexyl]pyridine-4-carboxamide;phosphorus(2-) monohydride;pyridine-4-carboxylic acid;dibromide;hydrochloride

C137H211B3Br3ClN25O32P-2 — CID 157469448

IUPACN-(3-aminopropyl)-2-methylprop-2-enamide;2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;[2-[[4-[[6-[[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxohexan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;tert-butyl N-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxohexan-2-yl]carbamate;2,6-diamino-N-[3-(2-methylprop-2-enoylamino)propyl]hexanamide;methanol;N-[6-[3-(2-methylprop-2-enoylamino)propylamino]-6-oxo-5-(pyridine-4-carbonylamino)hexyl]pyridine-4-carboxamide;phosphorus(2-) monohydride;pyridine-4-carboxylic acid;dibromide;hydrochloride
SMILESC=C(C)C(=O)NCCCN.C=C(C)C(=O)NCCCNC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.C=C(C)C(=O)NCCCNC(=O)C(CCCCNC(=O)c1cc[n+](Cc2ccccc2B(O)O)cc1)NC(=O)c1cc[n+](Cc2ccccc2B(O)O)cc1.C=C(C)C(=O)NCCCNC(=O)C(CCCCNC(=O)c1ccncc1)NC(=O)c1ccncc1.C=C(C)C(=O)NCCCNC(=O)C(N)CCCCN.CC(C)(C)OC(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)O.CO.Cl.O=C(O)c1ccncc1.OB(O)c1ccccc1CBr.[Br-].[Br-].[PH-2]
InChIInChI=1S/C39H46B2N6O8.C25H32N6O4.C23H42N4O6.C16H30N2O6.C13H26N4O2.C7H8BBrO2.C7H14N2O.C6H5NO2.CH4O.2BrH.ClH.HP/c1-28(2)36(48)42-20-9-21-44-39(51)35(45-38(50)30-17-24-47(25-18-30)27-32-11-4-6-13-34(32)41(54)55)14-7-8-19-43-37(49)29-15-22-46(23-16-29)26-31-10-3-5-12-33(31)40(52)53;1-18(2)22(32)28-12-5-13-30-25(35)21(31-24(34)20-9-16-27-17-10-20)6-3-4-11-29-23(33)19-7-14-26-15-8-19;1-16(2)18(28)24-14-11-15-25-19(29)17(27-21(31)33-23(6,7)8)12-9-10-13-26-20(30)32-22(3,4)5;1-15(2,3)23-13(21)17-10-8-7-9-11(12(19)20)18-14(22)24-16(4,5)6;1-10(2)12(18)16-8-5-9-17-13(19)11(15)6-3-4-7-14;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;;;;/h3-6,10-13,15-18,22-25,35,52-55H,1,7-9,14,19-21,26-27H2,2H3,(H2-2,42,43,44,45,48,49,50,51);7-10,14-17,21H,1,3-6,11-13H2,2H3,(H,28,32)(H,29,33)(H,30,35)(H,31,34);17H,1,9-15H2,2-8H3,(H,24,28)(H,25,29)(H,26,30)(H,27,31);11H,7-10H2,1-6H3,(H,17,21)(H,18,22)(H,19,20);11H,1,3-9,14-15H2,2H3,(H,16,18)(H,17,19);1-4,10-11H,5H2;1,3-5,8H2,2H3,(H,9,10);1-4H,(H,8,9);2H,1H3;4*1H/q;;;;;;;;;;;;-2
InChIKeyNTXLHRMOFRNVBU-UHFFFAOYSA-N
MW3058.91 g/mol
LogP0.76
Rot. Bonds70

About N-(3-aminopropyl)-2-methylprop-2-enamide;2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;[2-[[4-[[6-[[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxohexan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;tert-butyl N-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxohexan-2-yl]carbamate;2,6-diamino-N-[3-(2-methylprop-2-enoylamino)propyl]hexanamide;methanol;N-[6-[3-(2-methylprop-2-enoylamino)propylamino]-6-oxo-5-(pyridine-4-carbonylamino)hexyl]pyridine-4-carboxamide;phosphorus(2-) monohydride;pyridine-4-carboxylic acid;dibromide;hydrochloride

N-(3-aminopropyl)-2-methylprop-2-enamide;2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;[2-[[4-[[6-[[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxohexan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;tert-butyl N-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxohexan-2-yl]carbamate;2,6-diamino-N-[3-(2-methylprop-2-enoylamino)propyl]hexanamide;methanol;N-[6-[3-(2-methylprop-2-enoylamino)propylamino]-6-oxo-5-(pyridine-4-carbonylamino)hexyl]pyridine-4-carboxamide;phosphorus(2-) monohydride;pyridine-4-carboxylic acid;dibromide;hydrochloride (PubChem CID 157469448) has the molecular formula C137H211B3Br3ClN25O32P-2 and a molecular weight of 3058.91 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-methylprop-2-enamide;2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;[2-[[4-[[6-[[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxohexan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;tert-butyl N-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxohexan-2-yl]carbamate;2,6-diamino-N-[3-(2-methylprop-2-enoylamino)propyl]hexanamide;methanol;N-[6-[3-(2-methylprop-2-enoylamino)propylamino]-6-oxo-5-(pyridine-4-carbonylamino)hexyl]pyridine-4-carboxamide;phosphorus(2-) monohydride;pyridine-4-carboxylic acid;dibromide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-methylprop-2-enamide;2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;[2-[[4-[[6-[[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxohexan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;tert-butyl N-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxohexan-2-yl]carbamate;2,6-diamino-N-[3-(2-methylprop-2-enoylamino)propyl]hexanamide;methanol;N-[6-[3-(2-methylprop-2-enoylamino)propylamino]-6-oxo-5-(pyridine-4-carbonylamino)hexyl]pyridine-4-carboxamide;phosphorus(2-) monohydride;pyridine-4-carboxylic acid;dibromide;hydrochloride
PubChem CID157469448
Molecular FormulaC137H211B3Br3ClN25O32P-2
Molecular Weight3058.91 g/mol
Exact Mass3054.29
IUPAC NameN-(3-aminopropyl)-2-methylprop-2-enamide;2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;[2-[[4-[[6-[[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxohexan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;tert-butyl N-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxohexan-2-yl]carbamate;2,6-diamino-N-[3-(2-methylprop-2-enoylamino)propyl]hexanamide;methanol;N-[6-[3-(2-methylprop-2-enoylamino)propylamino]-6-oxo-5-(pyridine-4-carbonylamino)hexyl]pyridine-4-carboxamide;phosphorus(2-) monohydride;pyridine-4-carboxylic acid;dibromide;hydrochloride
SMILESC=C(C)C(=O)NCCCN.C=C(C)C(=O)NCCCNC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.C=C(C)C(=O)NCCCNC(=O)C(CCCCNC(=O)c1cc[n+](Cc2ccccc2B(O)O)cc1)NC(=O)c1cc[n+](Cc2ccccc2B(O)O)cc1.C=C(C)C(=O)NCCCNC(=O)C(CCCCNC(=O)c1ccncc1)NC(=O)c1ccncc1.C=C(C)C(=O)NCCCNC(=O)C(N)CCCCN.CC(C)(C)OC(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)O.CO.Cl.O=C(O)c1ccncc1.OB(O)c1ccccc1CBr.[Br-].[Br-].[PH-2]
InChIInChI=1S/C39H46B2N6O8.C25H32N6O4.C23H42N4O6.C16H30N2O6.C13H26N4O2.C7H8BBrO2.C7H14N2O.C6H5NO2.CH4O.2BrH.ClH.HP/c1-28(2)36(48)42-20-9-21-44-39(51)35(45-38(50)30-17-24-47(25-18-30)27-32-11-4-6-13-34(32)41(54)55)14-7-8-19-43-37(49)29-15-22-46(23-16-29)26-31-10-3-5-12-33(31)40(52)53;1-18(2)22(32)28-12-5-13-30-25(35)21(31-24(34)20-9-16-27-17-10-20)6-3-4-11-29-23(33)19-7-14-26-15-8-19;1-16(2)18(28)24-14-11-15-25-19(29)17(27-21(31)33-23(6,7)8)12-9-10-13-26-20(30)32-22(3,4)5;1-15(2,3)23-13(21)17-10-8-7-9-11(12(19)20)18-14(22)24-16(4,5)6;1-10(2)12(18)16-8-5-9-17-13(19)11(15)6-3-4-7-14;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;;;;/h3-6,10-13,15-18,22-25,35,52-55H,1,7-9,14,19-21,26-27H2,2H3,(H2-2,42,43,44,45,48,49,50,51);7-10,14-17,21H,1,3-6,11-13H2,2H3,(H,28,32)(H,29,33)(H,30,35)(H,31,34);17H,1,9-15H2,2-8H3,(H,24,28)(H,25,29)(H,26,30)(H,27,31);11H,7-10H2,1-6H3,(H,17,21)(H,18,22)(H,19,20);11H,1,3-9,14-15H2,2H3,(H,16,18)(H,17,19);1-4,10-11H,5H2;1,3-5,8H2,2H3,(H,9,10);1-4H,(H,8,9);2H,1H3;4*1H/q;;;;;;;;;;;;-2
InChIKeyNTXLHRMOFRNVBU-UHFFFAOYSA-N
XLogP0.76
TPSA872.32 Ų
H-Bond Donors29
H-Bond Acceptors36
Rotatable Bonds70
Heavy Atoms202
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003058.91
LogP ≤ 50.76
H-Bond Donors ≤ 529
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze N-(3-aminopropyl)-2-methylprop-2-enamide;2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;[2-[[4-[[6-[[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxohexan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;tert-butyl N-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxohexan-2-yl]carbamate;2,6-diamino-N-[3-(2-methylprop-2-enoylamino)propyl]hexanamide;methanol;N-[6-[3-(2-methylprop-2-enoylamino)propylamino]-6-oxo-5-(pyridine-4-carbonylamino)hexyl]pyridine-4-carboxamide;phosphorus(2-) monohydride;pyridine-4-carboxylic acid;dibromide;hydrochloride with MolForge

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Related Compounds

2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;N-[6-[[5-[2,6-bis[(5-pyridin-3-ylpyridine-3-carbonyl)amino]hexanoylamino]-6-[3-(2-methylprop-2-enoylamino)propylamino]-6-oxohexyl]amino]-6-oxo-5-[(5-pyridin-3-ylpyridine-3-carbonyl)amino]hexyl]-5-pyridin-3-ylpyridine-3-carboxamide;[2-(bromomethyl)phenyl]boronic acid;tert-butyl N-[1-[[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate;2,6-diamino-N-[5-(2,6-diaminohexanoylamino)-6-[3-(2-methylprop-2-enoylamino)propylamino]-6-oxohexyl]hexanamide;2,6-diamino-N-[3-(2-methylprop-2-enoylamino)propyl]hexanamide;methanol;5-pyridin-3-ylpyridine-3-carboxylic acid;heptahydrochloride
CID 157418393
N-(3-aminopropyl)-2-methylprop-2-enamide;[2-(bromomethyl)phenyl]boronic acid;[2-[[4-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;N-[3-(2-methylprop-2-enoylamino)propyl]pyridine-4-carboxamide;phosphanide;pyridine-4-carboxylic acid;bromide
CID 157927284
CID 158164181
CID 158164181
7-amino-2-methylhept-1-en-3-one;2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;[2-[[4-[[1-[[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-13-methyl-6,12-dioxotetradec-13-en-5-yl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;tert-butyl N-[13-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6,12-dioxotetradec-13-en-5-yl]carbamate;10,14-diamino-2-methyltetradec-1-ene-3,9-dione;methanol;N-[13-methyl-6,12-dioxo-5-(pyridine-4-carbonylamino)tetradec-13-enyl]pyridine-4-carboxamide;phosphorus(2-) monohydride;pyridine-4-carboxylic acid;dibromide;hydrochloride
CID 158277420
CID 159138739
CID 159138739
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
lithium;N-(3-aminopropyl)-2-methylpropanamide;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 160078084
lithium;N-(3-aminopropyl)-2-methylprop-2-enamide;2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;[2-(bromomethyl)phenyl]boronic acid;tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxopropan-2-yl]carbamate;N-[3-(2,3-diaminopropanoylamino)propyl]-2-methylprop-2-enamide;ethyl 5-bromopyridine-3-carboxylate;ethyl 5-pyridin-3-ylpyridine-3-carboxylate;N-[3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxo-2-[(5-pyridin-3-ylpyridine-3-carbonyl)amino]propyl]-5-pyridin-3-ylpyridine-3-carboxamide;pyridin-3-ylboronic acid;bis(5-pyridin-3-ylpyridine-3-carboxylic acid);hydroxide
CID 160292959
7-amino-2-methylhept-1-en-3-one;2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;[2-(bromomethyl)phenyl]boronic acid;tert-butyl N-[13-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6,12-dioxotetradec-13-en-5-yl]carbamate;10,14-diamino-2-methyltetradec-1-ene-3,9-dione;methanol;N-[13-methyl-6,12-dioxo-5-(pyridine-4-carbonylamino)tetradec-13-enyl]pyridine-4-carboxamide;[2-[[4-[[13-methyl-5-[[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-6,12-dioxotetradec-13-enyl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;phosphorus(2-) monohydride;pyridine-4-carboxylic acid;dibromide;trihydrochloride
CID 160822033
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
lithium;N-[5-amino-6-[3-(2-methylprop-2-enoylamino)propylamino]-6-oxohexyl]-5-pyridin-3-ylpyridine-3-carboxamide;N-(3-aminopropyl)-2-methylprop-2-enamide;[2-(bromomethyl)phenyl]boronic acid;tert-butyl N-[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-6-[(5-pyridin-3-ylpyridine-3-carbonyl)amino]hexan-2-yl]carbamate;ethyl acetate;methyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(5-pyridin-3-ylpyridine-3-carbonyl)amino]hexanoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(5-pyridin-3-ylpyridine-3-carbonyl)amino]hexanoic acid;N-[6-[3-(2-methylprop-2-enoylamino)propylamino]-6-oxo-5-[(5-pyridin-3-ylpyridine-3-carbonyl)amino]hexyl]-5-pyridin-3-ylpyridine-3-carboxamide;bis(5-pyridin-3-ylpyridine-3-carboxylic acid);hydroxide
CID 161085551
2-[[2-Amino-6-[2-[4-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]propan-2-ylamino]hexanoyl]amino]acetic acid;4-[[4-[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoic acid;4-(bromomethyl)benzaldehyde;4-(bromomethyl)benzoic acid;bis(2-(2,6-diaminohexanoylamino)acetic acid);formaldehyde;[2-[[4-[1-[(4-formylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-[(4-pyridin-4-ylpyridin-1-ium-1-yl)methyl]phenyl]boronic acid;hydrobromide
CID 161142731

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-methylprop-2-enamide;2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;[2-[[4-[[6-[[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxohexan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;tert-butyl N-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxohexan-2-yl]carbamate;2,6-diamino-N-[3-(2-methylprop-2-enoylamino)propyl]hexanamide;methanol;N-[6-[3-(2-methylprop-2-enoylamino)propylamino]-6-oxo-5-(pyridine-4-carbonylamino)hexyl]pyridine-4-carboxamide;phosphorus(2-) monohydride;pyridine-4-carboxylic acid;dibromide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-2-methylprop-2-enamide;2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;[2-[[4-[[6-[[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxohexan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;tert-butyl N-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxohexan-2-yl]carbamate;2,6-diamino-N-[3-(2-methylprop-2-enoylamino)propyl]hexanamide;methanol;N-[6-[3-(2-methylprop-2-enoylamino)propylamino]-6-oxo-5-(pyridine-4-carbonylamino)hexyl]pyridine-4-carboxamide;phosphorus(2-) monohydride;pyridine-4-carboxylic acid;dibromide;hydrochloride (CID 157469448) is N-(3-aminopropyl)-2-methylprop-2-enamide;2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;[2-[[4-[[6-[[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxohexan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;tert-butyl N-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxohexan-2-yl]carbamate;2,6-diamino-N-[3-(2-methylprop-2-enoylamino)propyl]hexanamide;methanol;N-[6-[3-(2-methylprop-2-enoylamino)propylamino]-6-oxo-5-(pyridine-4-carbonylamino)hexyl]pyridine-4-carboxamide;phosphorus(2-) monohydride;pyridine-4-carboxylic acid;dibromide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-2-methylprop-2-enamide;2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;[2-[[4-[[6-[[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxohexan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;tert-butyl N-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxohexan-2-yl]carbamate;2,6-diamino-N-[3-(2-methylprop-2-enoylamino)propyl]hexanamide;methanol;N-[6-[3-(2-methylprop-2-enoylamino)propylamino]-6-oxo-5-(pyridine-4-carbonylamino)hexyl]pyridine-4-carboxamide;phosphorus(2-) monohydride;pyridine-4-carboxylic acid;dibromide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-2-methylprop-2-enamide;2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;[2-[[4-[[6-[[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxohexan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;tert-butyl N-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxohexan-2-yl]carbamate;2,6-diamino-N-[3-(2-methylprop-2-enoylamino)propyl]hexanamide;methanol;N-[6-[3-(2-methylprop-2-enoylamino)propylamino]-6-oxo-5-(pyridine-4-carbonylamino)hexyl]pyridine-4-carboxamide;phosphorus(2-) monohydride;pyridine-4-carboxylic acid;dibromide;hydrochloride is C=C(C)C(=O)NCCCN.C=C(C)C(=O)NCCCNC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.C=C(C)C(=O)NCCCNC(=O)C(CCCCNC(=O)c1cc[n+](Cc2ccccc2B(O)O)cc1)NC(=O)c1cc[n+](Cc2ccccc2B(O)O)cc1.C=C(C)C(=O)NCCCNC(=O)C(CCCCNC(=O)c1ccncc1)NC(=O)c1ccncc1.C=C(C)C(=O)NCCCNC(=O)C(N)CCCCN.CC(C)(C)OC(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)O.CO.Cl.O=C(O)c1ccncc1.OB(O)c1ccccc1CBr.[Br-].[Br-].[PH-2].
What is the InChIKey of N-(3-aminopropyl)-2-methylprop-2-enamide;2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;[2-[[4-[[6-[[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxohexan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;tert-butyl N-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxohexan-2-yl]carbamate;2,6-diamino-N-[3-(2-methylprop-2-enoylamino)propyl]hexanamide;methanol;N-[6-[3-(2-methylprop-2-enoylamino)propylamino]-6-oxo-5-(pyridine-4-carbonylamino)hexyl]pyridine-4-carboxamide;phosphorus(2-) monohydride;pyridine-4-carboxylic acid;dibromide;hydrochloride?
The InChIKey is NTXLHRMOFRNVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46B2N6O8.C25H32N6O4.C23H42N4O6.C16H30N2O6.C13H26N4O2.C7H8BBrO2.C7H14N2O.C6H5NO2.CH4O.2BrH.ClH.HP/c1-28(2)36(48)42-20-9-21-44-39(51)35(45-38(50)30-17-24-47(25-18-30)27-32-11-4-6-13-34(32)41(54)55)14-7-8-19-43-37(49)29-15-22-46(23-16-29)26-31-10-3-5-12-33(31)40(52)53;1-18(2)22(32)28-12-5-13-30-25(35)21(31-24(34)20-9-16-27-17-10-20)6-3-4-11-29-23(33)19-7-14-26-15-8-19;1-16(2)18(28)24-14-11-15-25-19(29)17(27-21(31)33-23(6,7)8)12-9-10-13-26-20(30)32-22(3,4)5;1-15(2,3)23-13(21)17-10-8-7-9-11(12(19)20)18-14(22)24-16(4,5)6;1-10(2)12(18)16-8-5-9-17-13(19)11(15)6-3-4-7-14;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;;;;/h3-6,10-13,15-18,22-25,35,52-55H,1,7-9,14,19-21,26-27H2,2H3,(H2-2,42,43,44,45,48,49,50,51);7-10,14-17,21H,1,3-6,11-13H2,2H3,(H,28,32)(H,29,33)(H,30,35)(H,31,34);17H,1,9-15H2,2-8H3,(H,24,28)(H,25,29)(H,26,30)(H,27,31);11H,7-10H2,1-6H3,(H,17,21)(H,18,22)(H,19,20);11H,1,3-9,14-15H2,2H3,(H,16,18)(H,17,19);1-4,10-11H,5H2;1,3-5,8H2,2H3,(H,9,10);1-4H,(H,8,9);2H,1H3;4*1H/q;;;;;;;;;;;;-2.
What are the key properties of N-(3-aminopropyl)-2-methylprop-2-enamide;2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;[2-[[4-[[6-[[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxohexan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;tert-butyl N-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxohexan-2-yl]carbamate;2,6-diamino-N-[3-(2-methylprop-2-enoylamino)propyl]hexanamide;methanol;N-[6-[3-(2-methylprop-2-enoylamino)propylamino]-6-oxo-5-(pyridine-4-carbonylamino)hexyl]pyridine-4-carboxamide;phosphorus(2-) monohydride;pyridine-4-carboxylic acid;dibromide;hydrochloride?
N-(3-aminopropyl)-2-methylprop-2-enamide;2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;[2-[[4-[[6-[[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxohexan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;tert-butyl N-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxohexan-2-yl]carbamate;2,6-diamino-N-[3-(2-methylprop-2-enoylamino)propyl]hexanamide;methanol;N-[6-[3-(2-methylprop-2-enoylamino)propylamino]-6-oxo-5-(pyridine-4-carbonylamino)hexyl]pyridine-4-carboxamide;phosphorus(2-) monohydride;pyridine-4-carboxylic acid;dibromide;hydrochloride has a molecular weight of 3058.91 g/mol, XLogP of 0.76, 70 rotatable bonds, 29 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-methylprop-2-enamide;2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;[2-[[4-[[6-[[1-[(2-boronophenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxohexan-2-yl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;[2-(bromomethyl)phenyl]boronic acid;tert-butyl N-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxohexan-2-yl]carbamate;2,6-diamino-N-[3-(2-methylprop-2-enoylamino)propyl]hexanamide;methanol;N-[6-[3-(2-methylprop-2-enoylamino)propylamino]-6-oxo-5-(pyridine-4-carbonylamino)hexyl]pyridine-4-carboxamide;phosphorus(2-) monohydride;pyridine-4-carboxylic acid;dibromide;hydrochloride is sourced from PubChem (CID 157469448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).