1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-aminoazetidine-1-carbonyl)triazol-1-yl]propan-2-one;2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-[1-(2-aminoethyl)imidazol-4-yl]ethanone;2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-[3-(2-aminoethyl)imidazol-4-yl]ethanone;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(4-aminopiperidine-1-carbonyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-imidazo[2,1-b][1,3]thiazol-6-ylpropan-2-one;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-(3-amino-2,2-dimethylpropyl)triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-(azetidin-3-yl)triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[2-(methylamino)ethyl]triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-methyltriazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[(3S)-pyrrolidin-3-yl]triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[(3R)-pyrrolidin-3-yl]triazole-4-carboxamide;2-amino-N-[[1-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]acetamide;(3R)-3-[3-[4-[6-(aminomethyl)-3-pyridinyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2-aminooxy-N-[[1-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]acetamide;1-[4-(6-amino-3-pyridinyl)triazol-1-yl]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one;(3R)-2-hydroxy-3-[2-oxo-3-[4-(piperidin-4-ylcarbamoyl)triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C321H378B17N77O80S — CID 157175538

IUPAC1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-aminoazetidine-1-carbonyl)triazol-1-yl]propan-2-one;2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-[1-(2-aminoethyl)imidazol-4-yl]ethanone;2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-[3-(2-aminoethyl)imidazol-4-yl]ethanone;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(4-aminopiperidine-1-carbonyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-imidazo[2,1-b][1,3]thiazol-6-ylpropan-2-one;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-(3-amino-2,2-dimethylpropyl)triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-(azetidin-3-yl)triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[2-(methylamino)ethyl]triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-methyltriazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[(3S)-pyrrolidin-3-yl]triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[(3R)-pyrrolidin-3-yl]triazole-4-carboxamide;2-amino-N-[[1-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]acetamide;(3R)-3-[3-[4-[6-(aminomethyl)-3-pyridinyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2-aminooxy-N-[[1-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]acetamide;1-[4-(6-amino-3-pyridinyl)triazol-1-yl]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one;(3R)-2-hydroxy-3-[2-oxo-3-[4-(piperidin-4-ylcarbamoyl)triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cc1cn3ccsc3n1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(C(=O)N3CC(N)C3)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(C(=O)N3CCC(N)CC3)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(C(=O)N3CC[C@@H](N)C3)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(C(=O)NC3CNC3)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(C(=O)NCC(C)(C)CN)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(C(=O)N[C@@H]3CCNC3)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(C(=O)N[C@H]3CCNC3)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)c1cn(CCN)cn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)c1cncn1CCN)C2.CNC(=O)c1cn(CC(=O)C[C@H]2Cc3cccc(C(C)=O)c3OB2O)nn1.CNCCNC(=O)c1cn(CC(=O)C[C@H]2Cc3cccc(C(C)=O)c3OB2O)nn1.Cc1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(-c3ccc(N)nc3)nn1)C2.Cc1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CNC(=O)CN)nn1)C2.Cc1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CNC(=O)CON)nn1)C2.NCc1ccc(-c2cn(CC(=O)C[C@H]3Cc4cccc(C(=O)O)c4OB3O)nn2)cn1.O=C(C[C@H]1Cc2cccc(C(=O)O)c2OB1O)Cn1cc(C(=O)NC2CCNCC2)nn1
InChIInChI=1S/C21H26BN5O5.C21H28BN5O5.C20H24BN5O6.3C20H24BN5O5.C20H20BN5O5.2C19H22BN5O5.C19H24BN5O5.C19H20BN5O3.C18H17BN2O4S.C17H22BN5O5.C17H22BN5O4.C17H19BN4O5.2C17H20BN3O4/c1-13(28)18-4-2-3-14-9-15(22(31)32-20(14)18)10-17(29)11-27-12-19(24-25-27)21(30)26-7-5-16(23)6-8-26;1-13(28)17-6-4-5-14-7-15(22(31)32-19(14)17)8-16(29)9-27-10-18(25-26-27)20(30)24-12-21(2,3)11-23;27-15(9-13-8-12-2-1-3-16(20(29)30)18(12)32-21(13)31)10-26-11-17(24-25-26)19(28)23-14-4-6-22-7-5-14;1-12(27)17-4-2-3-13-7-14(21(30)31-19(13)17)8-16(28)10-26-11-18(23-24-26)20(29)25-6-5-15(22)9-25;2*1-12(27)17-4-2-3-13-7-14(21(30)31-19(13)17)8-16(28)10-26-11-18(24-25-26)20(29)23-15-5-6-22-9-15;22-8-15-5-4-13(9-23-15)18-11-26(25-24-18)10-16(27)7-14-6-12-2-1-3-17(20(28)29)19(12)31-21(14)30;1-11(26)16-4-2-3-12-5-13(20(29)30-18(12)16)6-15(27)9-25-10-17(22-23-25)19(28)24-7-14(21)8-24;1-11(26)16-4-2-3-12-5-13(20(29)30-18(12)16)6-15(27)9-25-10-17(23-24-25)19(28)22-14-7-21-8-14;1-12(26)16-5-3-4-13-8-14(20(29)30-18(13)16)9-15(27)10-25-11-17(23-24-25)19(28)22-7-6-21-2;1-12-3-2-4-13-7-15(20(27)28-19(12)13)8-16(26)10-25-11-17(23-24-25)14-5-6-18(21)22-9-14;1-11(22)16-4-2-3-12-7-13(19(24)25-17(12)16)8-15(23)9-14-10-21-5-6-26-18(21)20-14;1-11-3-2-4-12-5-13(18(26)28-17(11)12)6-15(24)9-23-8-14(21-22-23)7-20-16(25)10-27-19;1-11-3-2-4-12-5-13(18(26)27-17(11)12)6-15(24)10-23-9-14(21-22-23)8-20-16(25)7-19;1-10(23)14-5-3-4-11-6-12(18(26)27-16(11)14)7-13(24)8-22-9-15(20-21-22)17(25)19-2;1-11(22)14-4-2-3-12-7-13(18(24)25-17(12)14)8-16(23)15-9-21(6-5-19)10-20-15;1-11(22)14-4-2-3-12-7-13(18(24)25-17(12)14)8-16(23)15-9-20-10-21(15)6-5-19/h2-4,12,15-16,31H,5-11,23H2,1H3;4-6,10,15,31H,7-9,11-12,23H2,1-3H3,(H,24,30);1-3,11,13-14,22,31H,4-10H2,(H,23,28)(H,29,30);2-4,11,14-15,30H,5-10,22H2,1H3;2*2-4,11,14-15,22,30H,5-10H2,1H3,(H,23,29);1-5,9,11,14,30H,6-8,10,22H2,(H,28,29);2-4,10,13-14,29H,5-9,21H2,1H3;2-4,10,13-14,21,29H,5-9H2,1H3,(H,22,28);3-5,11,14,21,29H,6-10H2,1-2H3,(H,22,28);2-6,9,11,15,27H,7-8,10H2,1H3,(H2,21,22);2-6,10,13,24H,7-9H2,1H3;2-4,8,13,26H,5-7,9-10,19H2,1H3,(H,20,25);2-4,9,13,26H,5-8,10,19H2,1H3,(H,20,25);3-5,9,12,26H,6-8H2,1-2H3,(H,19,25);2*2-4,9-10,13,24H,5-8,19H2,1H3/t2*15-;13-;14-,15-;14-,15+;14-,15-;14-;2*13-;14-;15-;3*13-;12-;2*13-/m11111111111111111/s1
InChIKeyANYNSXGLJOGTGB-NKUHTBGRSA-N
MW6810.89 g/mol
LogP7.22
Rot. Bonds114

About 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-aminoazetidine-1-carbonyl)triazol-1-yl]propan-2-one;2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-[1-(2-aminoethyl)imidazol-4-yl]ethanone;2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-[3-(2-aminoethyl)imidazol-4-yl]ethanone;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(4-aminopiperidine-1-carbonyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-imidazo[2,1-b][1,3]thiazol-6-ylpropan-2-one;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-(3-amino-2,2-dimethylpropyl)triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-(azetidin-3-yl)triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[2-(methylamino)ethyl]triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-methyltriazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[(3S)-pyrrolidin-3-yl]triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[(3R)-pyrrolidin-3-yl]triazole-4-carboxamide;2-amino-N-[[1-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]acetamide;(3R)-3-[3-[4-[6-(aminomethyl)-3-pyridinyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2-aminooxy-N-[[1-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]acetamide;1-[4-(6-amino-3-pyridinyl)triazol-1-yl]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one;(3R)-2-hydroxy-3-[2-oxo-3-[4-(piperidin-4-ylcarbamoyl)triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-aminoazetidine-1-carbonyl)triazol-1-yl]propan-2-one;2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-[1-(2-aminoethyl)imidazol-4-yl]ethanone;2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-[3-(2-aminoethyl)imidazol-4-yl]ethanone;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(4-aminopiperidine-1-carbonyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-imidazo[2,1-b][1,3]thiazol-6-ylpropan-2-one;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-(3-amino-2,2-dimethylpropyl)triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-(azetidin-3-yl)triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[2-(methylamino)ethyl]triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-methyltriazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[(3S)-pyrrolidin-3-yl]triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[(3R)-pyrrolidin-3-yl]triazole-4-carboxamide;2-amino-N-[[1-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]acetamide;(3R)-3-[3-[4-[6-(aminomethyl)-3-pyridinyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2-aminooxy-N-[[1-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]acetamide;1-[4-(6-amino-3-pyridinyl)triazol-1-yl]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one;(3R)-2-hydroxy-3-[2-oxo-3-[4-(piperidin-4-ylcarbamoyl)triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 157175538) has the molecular formula C321H378B17N77O80S and a molecular weight of 6810.89 g/mol. Its IUPAC name is 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-aminoazetidine-1-carbonyl)triazol-1-yl]propan-2-one;2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-[1-(2-aminoethyl)imidazol-4-yl]ethanone;2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-[3-(2-aminoethyl)imidazol-4-yl]ethanone;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(4-aminopiperidine-1-carbonyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-imidazo[2,1-b][1,3]thiazol-6-ylpropan-2-one;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-(3-amino-2,2-dimethylpropyl)triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-(azetidin-3-yl)triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[2-(methylamino)ethyl]triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-methyltriazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[(3S)-pyrrolidin-3-yl]triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[(3R)-pyrrolidin-3-yl]triazole-4-carboxamide;2-amino-N-[[1-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]acetamide;(3R)-3-[3-[4-[6-(aminomethyl)-3-pyridinyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2-aminooxy-N-[[1-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]acetamide;1-[4-(6-amino-3-pyridinyl)triazol-1-yl]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one;(3R)-2-hydroxy-3-[2-oxo-3-[4-(piperidin-4-ylcarbamoyl)triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-aminoazetidine-1-carbonyl)triazol-1-yl]propan-2-one;2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-[1-(2-aminoethyl)imidazol-4-yl]ethanone;2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-[3-(2-aminoethyl)imidazol-4-yl]ethanone;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(4-aminopiperidine-1-carbonyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-imidazo[2,1-b][1,3]thiazol-6-ylpropan-2-one;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-(3-amino-2,2-dimethylpropyl)triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-(azetidin-3-yl)triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[2-(methylamino)ethyl]triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-methyltriazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[(3S)-pyrrolidin-3-yl]triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[(3R)-pyrrolidin-3-yl]triazole-4-carboxamide;2-amino-N-[[1-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]acetamide;(3R)-3-[3-[4-[6-(aminomethyl)-3-pyridinyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2-aminooxy-N-[[1-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]acetamide;1-[4-(6-amino-3-pyridinyl)triazol-1-yl]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one;(3R)-2-hydroxy-3-[2-oxo-3-[4-(piperidin-4-ylcarbamoyl)triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID157175538
Molecular FormulaC321H378B17N77O80S
Molecular Weight6810.89 g/mol
Exact Mass6809.92
IUPAC Name1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-aminoazetidine-1-carbonyl)triazol-1-yl]propan-2-one;2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-[1-(2-aminoethyl)imidazol-4-yl]ethanone;2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-[3-(2-aminoethyl)imidazol-4-yl]ethanone;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(4-aminopiperidine-1-carbonyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-imidazo[2,1-b][1,3]thiazol-6-ylpropan-2-one;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-(3-amino-2,2-dimethylpropyl)triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-(azetidin-3-yl)triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[2-(methylamino)ethyl]triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-methyltriazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[(3S)-pyrrolidin-3-yl]triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[(3R)-pyrrolidin-3-yl]triazole-4-carboxamide;2-amino-N-[[1-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]acetamide;(3R)-3-[3-[4-[6-(aminomethyl)-3-pyridinyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2-aminooxy-N-[[1-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]acetamide;1-[4-(6-amino-3-pyridinyl)triazol-1-yl]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one;(3R)-2-hydroxy-3-[2-oxo-3-[4-(piperidin-4-ylcarbamoyl)triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cc1cn3ccsc3n1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(C(=O)N3CC(N)C3)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(C(=O)N3CCC(N)CC3)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(C(=O)N3CC[C@@H](N)C3)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(C(=O)NC3CNC3)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(C(=O)NCC(C)(C)CN)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(C(=O)N[C@@H]3CCNC3)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(C(=O)N[C@H]3CCNC3)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)c1cn(CCN)cn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)c1cncn1CCN)C2.CNC(=O)c1cn(CC(=O)C[C@H]2Cc3cccc(C(C)=O)c3OB2O)nn1.CNCCNC(=O)c1cn(CC(=O)C[C@H]2Cc3cccc(C(C)=O)c3OB2O)nn1.Cc1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(-c3ccc(N)nc3)nn1)C2.Cc1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CNC(=O)CN)nn1)C2.Cc1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CNC(=O)CON)nn1)C2.NCc1ccc(-c2cn(CC(=O)C[C@H]3Cc4cccc(C(=O)O)c4OB3O)nn2)cn1.O=C(C[C@H]1Cc2cccc(C(=O)O)c2OB1O)Cn1cc(C(=O)NC2CCNCC2)nn1
InChIInChI=1S/C21H26BN5O5.C21H28BN5O5.C20H24BN5O6.3C20H24BN5O5.C20H20BN5O5.2C19H22BN5O5.C19H24BN5O5.C19H20BN5O3.C18H17BN2O4S.C17H22BN5O5.C17H22BN5O4.C17H19BN4O5.2C17H20BN3O4/c1-13(28)18-4-2-3-14-9-15(22(31)32-20(14)18)10-17(29)11-27-12-19(24-25-27)21(30)26-7-5-16(23)6-8-26;1-13(28)17-6-4-5-14-7-15(22(31)32-19(14)17)8-16(29)9-27-10-18(25-26-27)20(30)24-12-21(2,3)11-23;27-15(9-13-8-12-2-1-3-16(20(29)30)18(12)32-21(13)31)10-26-11-17(24-25-26)19(28)23-14-4-6-22-7-5-14;1-12(27)17-4-2-3-13-7-14(21(30)31-19(13)17)8-16(28)10-26-11-18(23-24-26)20(29)25-6-5-15(22)9-25;2*1-12(27)17-4-2-3-13-7-14(21(30)31-19(13)17)8-16(28)10-26-11-18(24-25-26)20(29)23-15-5-6-22-9-15;22-8-15-5-4-13(9-23-15)18-11-26(25-24-18)10-16(27)7-14-6-12-2-1-3-17(20(28)29)19(12)31-21(14)30;1-11(26)16-4-2-3-12-5-13(20(29)30-18(12)16)6-15(27)9-25-10-17(22-23-25)19(28)24-7-14(21)8-24;1-11(26)16-4-2-3-12-5-13(20(29)30-18(12)16)6-15(27)9-25-10-17(23-24-25)19(28)22-14-7-21-8-14;1-12(26)16-5-3-4-13-8-14(20(29)30-18(13)16)9-15(27)10-25-11-17(23-24-25)19(28)22-7-6-21-2;1-12-3-2-4-13-7-15(20(27)28-19(12)13)8-16(26)10-25-11-17(23-24-25)14-5-6-18(21)22-9-14;1-11(22)16-4-2-3-12-7-13(19(24)25-17(12)16)8-15(23)9-14-10-21-5-6-26-18(21)20-14;1-11-3-2-4-12-5-13(18(26)28-17(11)12)6-15(24)9-23-8-14(21-22-23)7-20-16(25)10-27-19;1-11-3-2-4-12-5-13(18(26)27-17(11)12)6-15(24)10-23-9-14(21-22-23)8-20-16(25)7-19;1-10(23)14-5-3-4-11-6-12(18(26)27-16(11)14)7-13(24)8-22-9-15(20-21-22)17(25)19-2;1-11(22)14-4-2-3-12-7-13(18(24)25-17(12)14)8-16(23)15-9-21(6-5-19)10-20-15;1-11(22)14-4-2-3-12-7-13(18(24)25-17(12)14)8-16(23)15-9-20-10-21(15)6-5-19/h2-4,12,15-16,31H,5-11,23H2,1H3;4-6,10,15,31H,7-9,11-12,23H2,1-3H3,(H,24,30);1-3,11,13-14,22,31H,4-10H2,(H,23,28)(H,29,30);2-4,11,14-15,30H,5-10,22H2,1H3;2*2-4,11,14-15,22,30H,5-10H2,1H3,(H,23,29);1-5,9,11,14,30H,6-8,10,22H2,(H,28,29);2-4,10,13-14,29H,5-9,21H2,1H3;2-4,10,13-14,21,29H,5-9H2,1H3,(H,22,28);3-5,11,14,21,29H,6-10H2,1-2H3,(H,22,28);2-6,9,11,15,27H,7-8,10H2,1H3,(H2,21,22);2-6,10,13,24H,7-9H2,1H3;2-4,8,13,26H,5-7,9-10,19H2,1H3,(H,20,25);2-4,9,13,26H,5-8,10,19H2,1H3,(H,20,25);3-5,9,12,26H,6-8H2,1-2H3,(H,19,25);2*2-4,9-10,13,24H,5-8,19H2,1H3/t2*15-;13-;14-,15-;14-,15+;14-,15-;14-;2*13-;14-;15-;3*13-;12-;2*13-/m11111111111111111/s1
InChIKeyANYNSXGLJOGTGB-NKUHTBGRSA-N
XLogP7.22
TPSA2231.52 Ų
H-Bond Donors43
H-Bond Acceptors144
Rotatable Bonds114
Heavy Atoms496
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006810.89
LogP ≤ 57.22
H-Bond Donors ≤ 543
H-Bond Acceptors ≤ 10144

Analyze 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-aminoazetidine-1-carbonyl)triazol-1-yl]propan-2-one;2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-[1-(2-aminoethyl)imidazol-4-yl]ethanone;2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-[3-(2-aminoethyl)imidazol-4-yl]ethanone;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(4-aminopiperidine-1-carbonyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-imidazo[2,1-b][1,3]thiazol-6-ylpropan-2-one;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-(3-amino-2,2-dimethylpropyl)triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-(azetidin-3-yl)triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[2-(methylamino)ethyl]triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-methyltriazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[(3S)-pyrrolidin-3-yl]triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[(3R)-pyrrolidin-3-yl]triazole-4-carboxamide;2-amino-N-[[1-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]acetamide;(3R)-3-[3-[4-[6-(aminomethyl)-3-pyridinyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2-aminooxy-N-[[1-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]acetamide;1-[4-(6-amino-3-pyridinyl)triazol-1-yl]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one;(3R)-2-hydroxy-3-[2-oxo-3-[4-(piperidin-4-ylcarbamoyl)triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid with MolForge

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What is the IUPAC name of 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-aminoazetidine-1-carbonyl)triazol-1-yl]propan-2-one;2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-[1-(2-aminoethyl)imidazol-4-yl]ethanone;2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-[3-(2-aminoethyl)imidazol-4-yl]ethanone;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(4-aminopiperidine-1-carbonyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-imidazo[2,1-b][1,3]thiazol-6-ylpropan-2-one;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-(3-amino-2,2-dimethylpropyl)triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-(azetidin-3-yl)triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[2-(methylamino)ethyl]triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-methyltriazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[(3S)-pyrrolidin-3-yl]triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[(3R)-pyrrolidin-3-yl]triazole-4-carboxamide;2-amino-N-[[1-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]acetamide;(3R)-3-[3-[4-[6-(aminomethyl)-3-pyridinyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2-aminooxy-N-[[1-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]acetamide;1-[4-(6-amino-3-pyridinyl)triazol-1-yl]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one;(3R)-2-hydroxy-3-[2-oxo-3-[4-(piperidin-4-ylcarbamoyl)triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-aminoazetidine-1-carbonyl)triazol-1-yl]propan-2-one;2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-[1-(2-aminoethyl)imidazol-4-yl]ethanone;2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-[3-(2-aminoethyl)imidazol-4-yl]ethanone;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(4-aminopiperidine-1-carbonyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-imidazo[2,1-b][1,3]thiazol-6-ylpropan-2-one;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-(3-amino-2,2-dimethylpropyl)triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-(azetidin-3-yl)triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[2-(methylamino)ethyl]triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-methyltriazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[(3S)-pyrrolidin-3-yl]triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[(3R)-pyrrolidin-3-yl]triazole-4-carboxamide;2-amino-N-[[1-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]acetamide;(3R)-3-[3-[4-[6-(aminomethyl)-3-pyridinyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2-aminooxy-N-[[1-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]acetamide;1-[4-(6-amino-3-pyridinyl)triazol-1-yl]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one;(3R)-2-hydroxy-3-[2-oxo-3-[4-(piperidin-4-ylcarbamoyl)triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 157175538) is 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-aminoazetidine-1-carbonyl)triazol-1-yl]propan-2-one;2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-[1-(2-aminoethyl)imidazol-4-yl]ethanone;2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-[3-(2-aminoethyl)imidazol-4-yl]ethanone;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(4-aminopiperidine-1-carbonyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-imidazo[2,1-b][1,3]thiazol-6-ylpropan-2-one;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-(3-amino-2,2-dimethylpropyl)triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-(azetidin-3-yl)triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[2-(methylamino)ethyl]triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-methyltriazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[(3S)-pyrrolidin-3-yl]triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[(3R)-pyrrolidin-3-yl]triazole-4-carboxamide;2-amino-N-[[1-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]acetamide;(3R)-3-[3-[4-[6-(aminomethyl)-3-pyridinyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2-aminooxy-N-[[1-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]acetamide;1-[4-(6-amino-3-pyridinyl)triazol-1-yl]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one;(3R)-2-hydroxy-3-[2-oxo-3-[4-(piperidin-4-ylcarbamoyl)triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-aminoazetidine-1-carbonyl)triazol-1-yl]propan-2-one;2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-[1-(2-aminoethyl)imidazol-4-yl]ethanone;2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-[3-(2-aminoethyl)imidazol-4-yl]ethanone;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(4-aminopiperidine-1-carbonyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-imidazo[2,1-b][1,3]thiazol-6-ylpropan-2-one;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-(3-amino-2,2-dimethylpropyl)triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-(azetidin-3-yl)triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[2-(methylamino)ethyl]triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-methyltriazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[(3S)-pyrrolidin-3-yl]triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[(3R)-pyrrolidin-3-yl]triazole-4-carboxamide;2-amino-N-[[1-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]acetamide;(3R)-3-[3-[4-[6-(aminomethyl)-3-pyridinyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2-aminooxy-N-[[1-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]acetamide;1-[4-(6-amino-3-pyridinyl)triazol-1-yl]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one;(3R)-2-hydroxy-3-[2-oxo-3-[4-(piperidin-4-ylcarbamoyl)triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-aminoazetidine-1-carbonyl)triazol-1-yl]propan-2-one;2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-[1-(2-aminoethyl)imidazol-4-yl]ethanone;2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-[3-(2-aminoethyl)imidazol-4-yl]ethanone;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(4-aminopiperidine-1-carbonyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-imidazo[2,1-b][1,3]thiazol-6-ylpropan-2-one;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-(3-amino-2,2-dimethylpropyl)triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-(azetidin-3-yl)triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[2-(methylamino)ethyl]triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-methyltriazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[(3S)-pyrrolidin-3-yl]triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[(3R)-pyrrolidin-3-yl]triazole-4-carboxamide;2-amino-N-[[1-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]acetamide;(3R)-3-[3-[4-[6-(aminomethyl)-3-pyridinyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2-aminooxy-N-[[1-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]acetamide;1-[4-(6-amino-3-pyridinyl)triazol-1-yl]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one;(3R)-2-hydroxy-3-[2-oxo-3-[4-(piperidin-4-ylcarbamoyl)triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cc1cn3ccsc3n1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(C(=O)N3CC(N)C3)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(C(=O)N3CCC(N)CC3)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(C(=O)N3CC[C@@H](N)C3)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(C(=O)NC3CNC3)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(C(=O)NCC(C)(C)CN)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(C(=O)N[C@@H]3CCNC3)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(C(=O)N[C@H]3CCNC3)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)c1cn(CCN)cn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)c1cncn1CCN)C2.CNC(=O)c1cn(CC(=O)C[C@H]2Cc3cccc(C(C)=O)c3OB2O)nn1.CNCCNC(=O)c1cn(CC(=O)C[C@H]2Cc3cccc(C(C)=O)c3OB2O)nn1.Cc1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(-c3ccc(N)nc3)nn1)C2.Cc1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CNC(=O)CN)nn1)C2.Cc1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CNC(=O)CON)nn1)C2.NCc1ccc(-c2cn(CC(=O)C[C@H]3Cc4cccc(C(=O)O)c4OB3O)nn2)cn1.O=C(C[C@H]1Cc2cccc(C(=O)O)c2OB1O)Cn1cc(C(=O)NC2CCNCC2)nn1.
What is the InChIKey of 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-aminoazetidine-1-carbonyl)triazol-1-yl]propan-2-one;2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-[1-(2-aminoethyl)imidazol-4-yl]ethanone;2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-[3-(2-aminoethyl)imidazol-4-yl]ethanone;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(4-aminopiperidine-1-carbonyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-imidazo[2,1-b][1,3]thiazol-6-ylpropan-2-one;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-(3-amino-2,2-dimethylpropyl)triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-(azetidin-3-yl)triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[2-(methylamino)ethyl]triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-methyltriazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[(3S)-pyrrolidin-3-yl]triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[(3R)-pyrrolidin-3-yl]triazole-4-carboxamide;2-amino-N-[[1-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]acetamide;(3R)-3-[3-[4-[6-(aminomethyl)-3-pyridinyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2-aminooxy-N-[[1-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]acetamide;1-[4-(6-amino-3-pyridinyl)triazol-1-yl]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one;(3R)-2-hydroxy-3-[2-oxo-3-[4-(piperidin-4-ylcarbamoyl)triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is ANYNSXGLJOGTGB-NKUHTBGRSA-N. The full InChI is InChI=1S/C21H26BN5O5.C21H28BN5O5.C20H24BN5O6.3C20H24BN5O5.C20H20BN5O5.2C19H22BN5O5.C19H24BN5O5.C19H20BN5O3.C18H17BN2O4S.C17H22BN5O5.C17H22BN5O4.C17H19BN4O5.2C17H20BN3O4/c1-13(28)18-4-2-3-14-9-15(22(31)32-20(14)18)10-17(29)11-27-12-19(24-25-27)21(30)26-7-5-16(23)6-8-26;1-13(28)17-6-4-5-14-7-15(22(31)32-19(14)17)8-16(29)9-27-10-18(25-26-27)20(30)24-12-21(2,3)11-23;27-15(9-13-8-12-2-1-3-16(20(29)30)18(12)32-21(13)31)10-26-11-17(24-25-26)19(28)23-14-4-6-22-7-5-14;1-12(27)17-4-2-3-13-7-14(21(30)31-19(13)17)8-16(28)10-26-11-18(23-24-26)20(29)25-6-5-15(22)9-25;2*1-12(27)17-4-2-3-13-7-14(21(30)31-19(13)17)8-16(28)10-26-11-18(24-25-26)20(29)23-15-5-6-22-9-15;22-8-15-5-4-13(9-23-15)18-11-26(25-24-18)10-16(27)7-14-6-12-2-1-3-17(20(28)29)19(12)31-21(14)30;1-11(26)16-4-2-3-12-5-13(20(29)30-18(12)16)6-15(27)9-25-10-17(22-23-25)19(28)24-7-14(21)8-24;1-11(26)16-4-2-3-12-5-13(20(29)30-18(12)16)6-15(27)9-25-10-17(23-24-25)19(28)22-14-7-21-8-14;1-12(26)16-5-3-4-13-8-14(20(29)30-18(13)16)9-15(27)10-25-11-17(23-24-25)19(28)22-7-6-21-2;1-12-3-2-4-13-7-15(20(27)28-19(12)13)8-16(26)10-25-11-17(23-24-25)14-5-6-18(21)22-9-14;1-11(22)16-4-2-3-12-7-13(19(24)25-17(12)16)8-15(23)9-14-10-21-5-6-26-18(21)20-14;1-11-3-2-4-12-5-13(18(26)28-17(11)12)6-15(24)9-23-8-14(21-22-23)7-20-16(25)10-27-19;1-11-3-2-4-12-5-13(18(26)27-17(11)12)6-15(24)10-23-9-14(21-22-23)8-20-16(25)7-19;1-10(23)14-5-3-4-11-6-12(18(26)27-16(11)14)7-13(24)8-22-9-15(20-21-22)17(25)19-2;1-11(22)14-4-2-3-12-7-13(18(24)25-17(12)14)8-16(23)15-9-21(6-5-19)10-20-15;1-11(22)14-4-2-3-12-7-13(18(24)25-17(12)14)8-16(23)15-9-20-10-21(15)6-5-19/h2-4,12,15-16,31H,5-11,23H2,1H3;4-6,10,15,31H,7-9,11-12,23H2,1-3H3,(H,24,30);1-3,11,13-14,22,31H,4-10H2,(H,23,28)(H,29,30);2-4,11,14-15,30H,5-10,22H2,1H3;2*2-4,11,14-15,22,30H,5-10H2,1H3,(H,23,29);1-5,9,11,14,30H,6-8,10,22H2,(H,28,29);2-4,10,13-14,29H,5-9,21H2,1H3;2-4,10,13-14,21,29H,5-9H2,1H3,(H,22,28);3-5,11,14,21,29H,6-10H2,1-2H3,(H,22,28);2-6,9,11,15,27H,7-8,10H2,1H3,(H2,21,22);2-6,10,13,24H,7-9H2,1H3;2-4,8,13,26H,5-7,9-10,19H2,1H3,(H,20,25);2-4,9,13,26H,5-8,10,19H2,1H3,(H,20,25);3-5,9,12,26H,6-8H2,1-2H3,(H,19,25);2*2-4,9-10,13,24H,5-8,19H2,1H3/t2*15-;13-;14-,15-;14-,15+;14-,15-;14-;2*13-;14-;15-;3*13-;12-;2*13-/m11111111111111111/s1.
What are the key properties of 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-aminoazetidine-1-carbonyl)triazol-1-yl]propan-2-one;2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-[1-(2-aminoethyl)imidazol-4-yl]ethanone;2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-[3-(2-aminoethyl)imidazol-4-yl]ethanone;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(4-aminopiperidine-1-carbonyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-imidazo[2,1-b][1,3]thiazol-6-ylpropan-2-one;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-(3-amino-2,2-dimethylpropyl)triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-(azetidin-3-yl)triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[2-(methylamino)ethyl]triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-methyltriazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[(3S)-pyrrolidin-3-yl]triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[(3R)-pyrrolidin-3-yl]triazole-4-carboxamide;2-amino-N-[[1-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]acetamide;(3R)-3-[3-[4-[6-(aminomethyl)-3-pyridinyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2-aminooxy-N-[[1-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]acetamide;1-[4-(6-amino-3-pyridinyl)triazol-1-yl]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one;(3R)-2-hydroxy-3-[2-oxo-3-[4-(piperidin-4-ylcarbamoyl)triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-aminoazetidine-1-carbonyl)triazol-1-yl]propan-2-one;2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-[1-(2-aminoethyl)imidazol-4-yl]ethanone;2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-[3-(2-aminoethyl)imidazol-4-yl]ethanone;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(4-aminopiperidine-1-carbonyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-imidazo[2,1-b][1,3]thiazol-6-ylpropan-2-one;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-(3-amino-2,2-dimethylpropyl)triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-(azetidin-3-yl)triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[2-(methylamino)ethyl]triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-methyltriazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[(3S)-pyrrolidin-3-yl]triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[(3R)-pyrrolidin-3-yl]triazole-4-carboxamide;2-amino-N-[[1-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]acetamide;(3R)-3-[3-[4-[6-(aminomethyl)-3-pyridinyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2-aminooxy-N-[[1-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]acetamide;1-[4-(6-amino-3-pyridinyl)triazol-1-yl]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one;(3R)-2-hydroxy-3-[2-oxo-3-[4-(piperidin-4-ylcarbamoyl)triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 6810.89 g/mol, XLogP of 7.22, 114 rotatable bonds, 43 hydrogen bond donors, and 144 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-aminoazetidine-1-carbonyl)triazol-1-yl]propan-2-one;2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-[1-(2-aminoethyl)imidazol-4-yl]ethanone;2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-[3-(2-aminoethyl)imidazol-4-yl]ethanone;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(4-aminopiperidine-1-carbonyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-imidazo[2,1-b][1,3]thiazol-6-ylpropan-2-one;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-(3-amino-2,2-dimethylpropyl)triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-(azetidin-3-yl)triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[2-(methylamino)ethyl]triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-methyltriazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[(3S)-pyrrolidin-3-yl]triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-[(3R)-pyrrolidin-3-yl]triazole-4-carboxamide;2-amino-N-[[1-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]acetamide;(3R)-3-[3-[4-[6-(aminomethyl)-3-pyridinyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;2-aminooxy-N-[[1-[3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]acetamide;1-[4-(6-amino-3-pyridinyl)triazol-1-yl]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one;(3R)-2-hydroxy-3-[2-oxo-3-[4-(piperidin-4-ylcarbamoyl)triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 157175538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).