1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[5-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4,5-diethyltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)-5-(methylaminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[5-(hydroxymethyl)-4-(methylaminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-one;[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-5-formyloxytriazol-4-yl] formate;2-[[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]guanidine;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyridin-2-yltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyridin-3-yltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-trimethylsilyltriazol-1-yl)propan-2-one;(3R)-3-[3-[4,5-bis(hydroxymethyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;bis(carbon dioxide)

C286H336B16N60O79Si — CID 176538791

IUPAC1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[5-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4,5-diethyltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)-5-(methylaminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[5-(hydroxymethyl)-4-(methylaminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-one;[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-5-formyloxytriazol-4-yl] formate;2-[[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]guanidine;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyridin-2-yltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyridin-3-yltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-trimethylsilyltriazol-1-yl)propan-2-one;(3R)-3-[3-[4,5-bis(hydroxymethyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;bis(carbon dioxide)
SMILESCC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(-c3ccccn3)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(-c3cccnc3)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CCN)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CCNC(C)C)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CCO)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CN)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CN=C(N)N)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CNC(C)C)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CO)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc([Si](C)(C)C)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1nnc(OC=O)c1OC=O)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1nncc1CN)C2.CCc1nnn(CC(=O)C[C@H]2Cc3cccc(C(C)=O)c3OB2O)c1CC.CNCc1c(CO)nnn1CC(=O)C[C@H]1Cc2cccc(C(C)=O)c2OB1O.CNCc1nnn(CC(=O)C[C@H]2Cc3cccc(C(C)=O)c3OB2O)c1CO.O=C(C[C@H]1Cc2cccc(C(=O)O)c2OB1O)Cn1nnc(CO)c1CO.O=C=O.O=C=O
InChIInChI=1S/2C20H19BN4O4.C20H27BN4O4.C19H25BN4O4.C19H24BN3O4.2C18H23BN4O5.C18H24BN3O4Si.C17H21BN6O4.C17H21BN4O4.C17H16BN3O8.C17H20BN3O5.2C16H19BN4O4.C16H18BN3O7.C16H18BN3O5.2CO2/c1-13(26)18-6-2-4-14-8-16(21(28)29-20(14)18)9-17(27)11-25-12-19(23-24-25)15-5-3-7-22-10-15;1-13(26)17-6-4-5-14-9-15(21(28)29-20(14)17)10-16(27)11-25-12-19(23-24-25)18-7-2-3-8-22-18;1-13(2)22-8-7-17-11-25(24-23-17)12-18(27)10-16-9-15-5-4-6-19(14(3)26)20(15)29-21(16)28;1-12(2)21-9-16-10-24(23-22-16)11-17(26)8-15-7-14-5-4-6-18(13(3)25)19(14)28-20(15)27;1-4-17-18(5-2)23(22-21-17)11-15(25)10-14-9-13-7-6-8-16(12(3)24)19(13)27-20(14)26;1-11(25)15-5-3-4-12-6-13(19(27)28-18(12)15)7-14(26)9-23-17(8-20-2)16(10-24)21-22-23;1-11(25)15-5-3-4-12-6-13(19(27)28-18(12)15)7-14(26)9-23-17(10-24)16(8-20-2)21-22-23;1-12(23)16-7-5-6-13-8-14(19(25)26-18(13)16)9-15(24)10-22-11-17(20-21-22)27(2,3)4;1-10(25)15-4-2-3-11-5-12(18(27)28-16(11)15)6-14(26)9-24-8-13(22-23-24)7-21-17(19)20;1-11(23)16-4-2-3-12-7-13(18(25)26-17(12)16)8-15(24)10-22-9-14(5-6-19)20-21-22;1-10(24)14-4-2-3-11-5-12(18(26)29-15(11)14)6-13(25)7-21-17(28-9-23)16(19-20-21)27-8-22;1-11(23)16-4-2-3-12-7-13(18(25)26-17(12)16)8-15(24)10-21-9-14(5-6-22)19-20-21;1-10(22)15-4-2-3-11-5-12(17(24)25-16(11)15)6-14(23)9-21-8-13(7-18)19-20-21;1-10(22)15-4-2-3-11-5-12(17(24)25-16(11)15)6-14(23)9-21-13(7-18)8-19-20-21;21-7-13-14(8-22)20(19-18-13)6-11(23)5-10-4-9-2-1-3-12(16(24)25)15(9)27-17(10)26;1-10(22)15-4-2-3-11-5-12(17(24)25-16(11)15)6-14(23)8-20-7-13(9-21)18-19-20;2*2-1-3/h2-7,10,12,16,28H,8-9,11H2,1H3;2-8,12,15,28H,9-11H2,1H3;4-6,11,13,16,22,28H,7-10,12H2,1-3H3;4-6,10,12,15,21,27H,7-9,11H2,1-3H3;6-8,14,26H,4-5,9-11H2,1-3H3;2*3-5,13,20,24,27H,6-10H2,1-2H3;5-7,11,14,25H,8-10H2,1-4H3;2-4,8,12,27H,5-7,9H2,1H3,(H4,19,20,21);2-4,9,13,25H,5-8,10,19H2,1H3;2-4,8-9,12,26H,5-7H2,1H3;2-4,9,13,22,25H,5-8,10H2,1H3;2*2-4,8,12,24H,5-7,9,18H2,1H3;1-3,10,21-22,26H,4-8H2,(H,24,25);2-4,7,12,21,24H,5-6,8-9H2,1H3;;/t16-;15-;16-;15-;14-;2*13-;14-;12-;13-;12-;13-;2*12-;10-;12-;;/m1111111111111111../s1
InChIKeyJSINKBDLPIACCB-YCAIKOSLSA-N
MW6079.25 g/mol
LogP10.67
Rot. Bonds113

About 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[5-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4,5-diethyltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)-5-(methylaminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[5-(hydroxymethyl)-4-(methylaminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-one;[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-5-formyloxytriazol-4-yl] formate;2-[[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]guanidine;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyridin-2-yltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyridin-3-yltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-trimethylsilyltriazol-1-yl)propan-2-one;(3R)-3-[3-[4,5-bis(hydroxymethyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;bis(carbon dioxide)

1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[5-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4,5-diethyltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)-5-(methylaminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[5-(hydroxymethyl)-4-(methylaminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-one;[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-5-formyloxytriazol-4-yl] formate;2-[[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]guanidine;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyridin-2-yltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyridin-3-yltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-trimethylsilyltriazol-1-yl)propan-2-one;(3R)-3-[3-[4,5-bis(hydroxymethyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;bis(carbon dioxide) (PubChem CID 176538791) has the molecular formula C286H336B16N60O79Si and a molecular weight of 6079.25 g/mol. Its IUPAC name is 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[5-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4,5-diethyltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)-5-(methylaminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[5-(hydroxymethyl)-4-(methylaminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-one;[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-5-formyloxytriazol-4-yl] formate;2-[[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]guanidine;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyridin-2-yltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyridin-3-yltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-trimethylsilyltriazol-1-yl)propan-2-one;(3R)-3-[3-[4,5-bis(hydroxymethyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;bis(carbon dioxide).

Molecular Properties

Compound Name1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[5-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4,5-diethyltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)-5-(methylaminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[5-(hydroxymethyl)-4-(methylaminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-one;[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-5-formyloxytriazol-4-yl] formate;2-[[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]guanidine;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyridin-2-yltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyridin-3-yltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-trimethylsilyltriazol-1-yl)propan-2-one;(3R)-3-[3-[4,5-bis(hydroxymethyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;bis(carbon dioxide)
PubChem CID176538791
Molecular FormulaC286H336B16N60O79Si
Molecular Weight6079.25 g/mol
Exact Mass6078.54
IUPAC Name1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[5-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4,5-diethyltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)-5-(methylaminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[5-(hydroxymethyl)-4-(methylaminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-one;[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-5-formyloxytriazol-4-yl] formate;2-[[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]guanidine;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyridin-2-yltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyridin-3-yltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-trimethylsilyltriazol-1-yl)propan-2-one;(3R)-3-[3-[4,5-bis(hydroxymethyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;bis(carbon dioxide)
SMILESCC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(-c3ccccn3)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(-c3cccnc3)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CCN)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CCNC(C)C)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CCO)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CN)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CN=C(N)N)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CNC(C)C)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CO)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc([Si](C)(C)C)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1nnc(OC=O)c1OC=O)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1nncc1CN)C2.CCc1nnn(CC(=O)C[C@H]2Cc3cccc(C(C)=O)c3OB2O)c1CC.CNCc1c(CO)nnn1CC(=O)C[C@H]1Cc2cccc(C(C)=O)c2OB1O.CNCc1nnn(CC(=O)C[C@H]2Cc3cccc(C(C)=O)c3OB2O)c1CO.O=C(C[C@H]1Cc2cccc(C(=O)O)c2OB1O)Cn1nnc(CO)c1CO.O=C=O.O=C=O
InChIInChI=1S/2C20H19BN4O4.C20H27BN4O4.C19H25BN4O4.C19H24BN3O4.2C18H23BN4O5.C18H24BN3O4Si.C17H21BN6O4.C17H21BN4O4.C17H16BN3O8.C17H20BN3O5.2C16H19BN4O4.C16H18BN3O7.C16H18BN3O5.2CO2/c1-13(26)18-6-2-4-14-8-16(21(28)29-20(14)18)9-17(27)11-25-12-19(23-24-25)15-5-3-7-22-10-15;1-13(26)17-6-4-5-14-9-15(21(28)29-20(14)17)10-16(27)11-25-12-19(23-24-25)18-7-2-3-8-22-18;1-13(2)22-8-7-17-11-25(24-23-17)12-18(27)10-16-9-15-5-4-6-19(14(3)26)20(15)29-21(16)28;1-12(2)21-9-16-10-24(23-22-16)11-17(26)8-15-7-14-5-4-6-18(13(3)25)19(14)28-20(15)27;1-4-17-18(5-2)23(22-21-17)11-15(25)10-14-9-13-7-6-8-16(12(3)24)19(13)27-20(14)26;1-11(25)15-5-3-4-12-6-13(19(27)28-18(12)15)7-14(26)9-23-17(8-20-2)16(10-24)21-22-23;1-11(25)15-5-3-4-12-6-13(19(27)28-18(12)15)7-14(26)9-23-17(10-24)16(8-20-2)21-22-23;1-12(23)16-7-5-6-13-8-14(19(25)26-18(13)16)9-15(24)10-22-11-17(20-21-22)27(2,3)4;1-10(25)15-4-2-3-11-5-12(18(27)28-16(11)15)6-14(26)9-24-8-13(22-23-24)7-21-17(19)20;1-11(23)16-4-2-3-12-7-13(18(25)26-17(12)16)8-15(24)10-22-9-14(5-6-19)20-21-22;1-10(24)14-4-2-3-11-5-12(18(26)29-15(11)14)6-13(25)7-21-17(28-9-23)16(19-20-21)27-8-22;1-11(23)16-4-2-3-12-7-13(18(25)26-17(12)16)8-15(24)10-21-9-14(5-6-22)19-20-21;1-10(22)15-4-2-3-11-5-12(17(24)25-16(11)15)6-14(23)9-21-8-13(7-18)19-20-21;1-10(22)15-4-2-3-11-5-12(17(24)25-16(11)15)6-14(23)9-21-13(7-18)8-19-20-21;21-7-13-14(8-22)20(19-18-13)6-11(23)5-10-4-9-2-1-3-12(16(24)25)15(9)27-17(10)26;1-10(22)15-4-2-3-11-5-12(17(24)25-16(11)15)6-14(23)8-20-7-13(9-21)18-19-20;2*2-1-3/h2-7,10,12,16,28H,8-9,11H2,1H3;2-8,12,15,28H,9-11H2,1H3;4-6,11,13,16,22,28H,7-10,12H2,1-3H3;4-6,10,12,15,21,27H,7-9,11H2,1-3H3;6-8,14,26H,4-5,9-11H2,1-3H3;2*3-5,13,20,24,27H,6-10H2,1-2H3;5-7,11,14,25H,8-10H2,1-4H3;2-4,8,12,27H,5-7,9H2,1H3,(H4,19,20,21);2-4,9,13,25H,5-8,10,19H2,1H3;2-4,8-9,12,26H,5-7H2,1H3;2-4,9,13,22,25H,5-8,10H2,1H3;2*2-4,8,12,24H,5-7,9,18H2,1H3;1-3,10,21-22,26H,4-8H2,(H,24,25);2-4,7,12,21,24H,5-6,8-9H2,1H3;;/t16-;15-;16-;15-;14-;2*13-;14-;12-;13-;12-;13-;2*12-;10-;12-;;/m1111111111111111../s1
InChIKeyJSINKBDLPIACCB-YCAIKOSLSA-N
XLogP10.67
TPSA1987.81 Ų
H-Bond Donors32
H-Bond Acceptors136
Rotatable Bonds113
Heavy Atoms442
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006079.25
LogP ≤ 510.67
H-Bond Donors ≤ 532
H-Bond Acceptors ≤ 10136

Analyze 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[5-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4,5-diethyltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)-5-(methylaminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[5-(hydroxymethyl)-4-(methylaminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-one;[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-5-formyloxytriazol-4-yl] formate;2-[[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]guanidine;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyridin-2-yltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyridin-3-yltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-trimethylsilyltriazol-1-yl)propan-2-one;(3R)-3-[3-[4,5-bis(hydroxymethyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;bis(carbon dioxide) with MolForge

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Launch Full Analysis

Related Compounds

1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4,5-bis(hydroxymethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-one;2-[[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]guanidine;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-trimethylsilyltriazol-1-yl)propan-2-one
CID 159872768
(3R)-2-hydroxy-3-[2-oxo-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 147324262
(3R)-2-hydroxy-3-[2-oxo-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 147788744
(3R)-3-[3-[4,5-bis(hydroxymethyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 147437718
(3R)-3-[3-[4-[3-(diaminomethylideneamino)-2-hydroxypropyl]triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 147904320
(3R)-3-[3-[4-(aminomethyl)-5-methyltriazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 158794141
1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-amino-2-hydroxypropyl)triazol-1-yl]propan-2-one
CID 158497568
1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(2-aminoethylamino)methyl]triazol-1-yl]-3-methylbutan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethylsulfanylmethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[3-(2-aminoethyl)triazol-4-yl]propan-2-one;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-(2-aminoethoxy)triazole-4-carboxamide;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-N-(3-aminopropyl)triazole-4-carboxamide;5-[[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]-2,4-diamino-1H-pyrimidin-6-one;(3R)-3-[3-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[3-[4-(2-amino-4-pyridinyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;1-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]triazol-1-yl]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one
CID 160644232
(3R)-3-[3-[4-(2-aminoethylsulfonylcarbamoyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 160519599
(3R)-3-(2,5-dioxo-5-pyridin-3-ylpentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 146757206
(3R)-3-[[2-[4-(6-amino-3-pyridinyl)triazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 145274003
(3R)-2-hydroxy-3-[2-oxo-3-[4-[4-(propan-2-ylamino)butyl]piperidin-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 160696920

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[5-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4,5-diethyltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)-5-(methylaminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[5-(hydroxymethyl)-4-(methylaminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-one;[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-5-formyloxytriazol-4-yl] formate;2-[[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]guanidine;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyridin-2-yltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyridin-3-yltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-trimethylsilyltriazol-1-yl)propan-2-one;(3R)-3-[3-[4,5-bis(hydroxymethyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;bis(carbon dioxide)?
The IUPAC name of 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[5-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4,5-diethyltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)-5-(methylaminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[5-(hydroxymethyl)-4-(methylaminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-one;[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-5-formyloxytriazol-4-yl] formate;2-[[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]guanidine;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyridin-2-yltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyridin-3-yltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-trimethylsilyltriazol-1-yl)propan-2-one;(3R)-3-[3-[4,5-bis(hydroxymethyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;bis(carbon dioxide) (CID 176538791) is 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[5-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4,5-diethyltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)-5-(methylaminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[5-(hydroxymethyl)-4-(methylaminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-one;[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-5-formyloxytriazol-4-yl] formate;2-[[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]guanidine;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyridin-2-yltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyridin-3-yltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-trimethylsilyltriazol-1-yl)propan-2-one;(3R)-3-[3-[4,5-bis(hydroxymethyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;bis(carbon dioxide).
What is the SMILES notation for 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[5-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4,5-diethyltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)-5-(methylaminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[5-(hydroxymethyl)-4-(methylaminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-one;[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-5-formyloxytriazol-4-yl] formate;2-[[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]guanidine;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyridin-2-yltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyridin-3-yltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-trimethylsilyltriazol-1-yl)propan-2-one;(3R)-3-[3-[4,5-bis(hydroxymethyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;bis(carbon dioxide)?
The canonical SMILES for 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[5-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4,5-diethyltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)-5-(methylaminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[5-(hydroxymethyl)-4-(methylaminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-one;[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-5-formyloxytriazol-4-yl] formate;2-[[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]guanidine;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyridin-2-yltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyridin-3-yltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-trimethylsilyltriazol-1-yl)propan-2-one;(3R)-3-[3-[4,5-bis(hydroxymethyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;bis(carbon dioxide) is CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(-c3ccccn3)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(-c3cccnc3)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CCN)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CCNC(C)C)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CCO)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CN)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CN=C(N)N)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CNC(C)C)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CO)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc([Si](C)(C)C)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1nnc(OC=O)c1OC=O)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1nncc1CN)C2.CCc1nnn(CC(=O)C[C@H]2Cc3cccc(C(C)=O)c3OB2O)c1CC.CNCc1c(CO)nnn1CC(=O)C[C@H]1Cc2cccc(C(C)=O)c2OB1O.CNCc1nnn(CC(=O)C[C@H]2Cc3cccc(C(C)=O)c3OB2O)c1CO.O=C(C[C@H]1Cc2cccc(C(=O)O)c2OB1O)Cn1nnc(CO)c1CO.O=C=O.O=C=O.
What is the InChIKey of 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[5-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4,5-diethyltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)-5-(methylaminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[5-(hydroxymethyl)-4-(methylaminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-one;[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-5-formyloxytriazol-4-yl] formate;2-[[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]guanidine;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyridin-2-yltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyridin-3-yltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-trimethylsilyltriazol-1-yl)propan-2-one;(3R)-3-[3-[4,5-bis(hydroxymethyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;bis(carbon dioxide)?
The InChIKey is JSINKBDLPIACCB-YCAIKOSLSA-N. The full InChI is InChI=1S/2C20H19BN4O4.C20H27BN4O4.C19H25BN4O4.C19H24BN3O4.2C18H23BN4O5.C18H24BN3O4Si.C17H21BN6O4.C17H21BN4O4.C17H16BN3O8.C17H20BN3O5.2C16H19BN4O4.C16H18BN3O7.C16H18BN3O5.2CO2/c1-13(26)18-6-2-4-14-8-16(21(28)29-20(14)18)9-17(27)11-25-12-19(23-24-25)15-5-3-7-22-10-15;1-13(26)17-6-4-5-14-9-15(21(28)29-20(14)17)10-16(27)11-25-12-19(23-24-25)18-7-2-3-8-22-18;1-13(2)22-8-7-17-11-25(24-23-17)12-18(27)10-16-9-15-5-4-6-19(14(3)26)20(15)29-21(16)28;1-12(2)21-9-16-10-24(23-22-16)11-17(26)8-15-7-14-5-4-6-18(13(3)25)19(14)28-20(15)27;1-4-17-18(5-2)23(22-21-17)11-15(25)10-14-9-13-7-6-8-16(12(3)24)19(13)27-20(14)26;1-11(25)15-5-3-4-12-6-13(19(27)28-18(12)15)7-14(26)9-23-17(8-20-2)16(10-24)21-22-23;1-11(25)15-5-3-4-12-6-13(19(27)28-18(12)15)7-14(26)9-23-17(10-24)16(8-20-2)21-22-23;1-12(23)16-7-5-6-13-8-14(19(25)26-18(13)16)9-15(24)10-22-11-17(20-21-22)27(2,3)4;1-10(25)15-4-2-3-11-5-12(18(27)28-16(11)15)6-14(26)9-24-8-13(22-23-24)7-21-17(19)20;1-11(23)16-4-2-3-12-7-13(18(25)26-17(12)16)8-15(24)10-22-9-14(5-6-19)20-21-22;1-10(24)14-4-2-3-11-5-12(18(26)29-15(11)14)6-13(25)7-21-17(28-9-23)16(19-20-21)27-8-22;1-11(23)16-4-2-3-12-7-13(18(25)26-17(12)16)8-15(24)10-21-9-14(5-6-22)19-20-21;1-10(22)15-4-2-3-11-5-12(17(24)25-16(11)15)6-14(23)9-21-8-13(7-18)19-20-21;1-10(22)15-4-2-3-11-5-12(17(24)25-16(11)15)6-14(23)9-21-13(7-18)8-19-20-21;21-7-13-14(8-22)20(19-18-13)6-11(23)5-10-4-9-2-1-3-12(16(24)25)15(9)27-17(10)26;1-10(22)15-4-2-3-11-5-12(17(24)25-16(11)15)6-14(23)8-20-7-13(9-21)18-19-20;2*2-1-3/h2-7,10,12,16,28H,8-9,11H2,1H3;2-8,12,15,28H,9-11H2,1H3;4-6,11,13,16,22,28H,7-10,12H2,1-3H3;4-6,10,12,15,21,27H,7-9,11H2,1-3H3;6-8,14,26H,4-5,9-11H2,1-3H3;2*3-5,13,20,24,27H,6-10H2,1-2H3;5-7,11,14,25H,8-10H2,1-4H3;2-4,8,12,27H,5-7,9H2,1H3,(H4,19,20,21);2-4,9,13,25H,5-8,10,19H2,1H3;2-4,8-9,12,26H,5-7H2,1H3;2-4,9,13,22,25H,5-8,10H2,1H3;2*2-4,8,12,24H,5-7,9,18H2,1H3;1-3,10,21-22,26H,4-8H2,(H,24,25);2-4,7,12,21,24H,5-6,8-9H2,1H3;;/t16-;15-;16-;15-;14-;2*13-;14-;12-;13-;12-;13-;2*12-;10-;12-;;/m1111111111111111../s1.
What are the key properties of 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[5-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4,5-diethyltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)-5-(methylaminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[5-(hydroxymethyl)-4-(methylaminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-one;[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-5-formyloxytriazol-4-yl] formate;2-[[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]guanidine;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyridin-2-yltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyridin-3-yltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-trimethylsilyltriazol-1-yl)propan-2-one;(3R)-3-[3-[4,5-bis(hydroxymethyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;bis(carbon dioxide)?
1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[5-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4,5-diethyltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)-5-(methylaminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[5-(hydroxymethyl)-4-(methylaminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-one;[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-5-formyloxytriazol-4-yl] formate;2-[[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]guanidine;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyridin-2-yltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyridin-3-yltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-trimethylsilyltriazol-1-yl)propan-2-one;(3R)-3-[3-[4,5-bis(hydroxymethyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;bis(carbon dioxide) has a molecular weight of 6079.25 g/mol, XLogP of 10.67, 113 rotatable bonds, 32 hydrogen bond donors, and 136 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-(2-aminoethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[5-(aminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4,5-diethyltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)-5-(methylaminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[5-(hydroxymethyl)-4-(methylaminomethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-one;[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-5-formyloxytriazol-4-yl] formate;2-[[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]guanidine;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyridin-2-yltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyridin-3-yltriazol-1-yl)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-trimethylsilyltriazol-1-yl)propan-2-one;(3R)-3-[3-[4,5-bis(hydroxymethyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;bis(carbon dioxide) is sourced from PubChem (CID 176538791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).