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-[4-(azetidin-3-yl)triazol-1-yl]propan-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-piperidin-4-yltriazole-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;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-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyrrolidin-3-yltriazol-1-yl)propan-2-one

C198H242B10N48O48 — CID 161352256

IUPAC1-[(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-[4-(azetidin-3-yl)triazol-1-yl]propan-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-piperidin-4-yltriazole-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;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-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyrrolidin-3-yltriazol-1-yl)propan-2-one
SMILESCC(=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)NC3CCNCC3)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)Cn1cc(C3CCNC3)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(C3CNC3)nn1)C2.CNCCNC(=O)c1cn(CC(=O)C[C@H]2Cc3cccc(C(C)=O)c3OB2O)nn1
InChIInChI=1S/2C21H26BN5O5.C21H28BN5O5.3C20H24BN5O5.C19H22BN5O5.C19H24BN5O5.C19H23BN4O4.C18H21BN4O4/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)18-4-2-3-14-9-15(22(31)32-20(14)18)10-17(29)11-27-12-19(25-26-27)21(30)24-16-5-7-23-8-6-16;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;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;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(25)17-4-2-3-13-7-15(20(27)28-19(13)17)8-16(26)10-24-11-18(22-23-24)14-5-6-21-9-14;1-11(24)16-4-2-3-12-5-14(19(26)27-18(12)16)6-15(25)9-23-10-17(21-22-23)13-7-20-8-13/h2-4,12,15-16,31H,5-11,23H2,1H3;2-4,12,15-16,23,31H,5-11H2,1H3,(H,24,30);4-6,10,15,31H,7-9,11-12,23H2,1-3H3,(H,24,30);2-4,11,14-15,30H,5-10,22H2,1H3;2*2-4,11,14-15,22,30H,5-10H2,1H3,(H,23,29);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);2-4,11,14-15,21,27H,5-10H2,1H3;2-4,10,13-14,20,26H,5-9H2,1H3/t3*15-;14-,15-;14-,15+;14-,15-;13-;14-;14?,15-;14-/m1111111111/s1
InChIKeyVOBQCNPVAXDCAP-KSGOYWLCSA-N
MW4170.52 g/mol
LogP2.79
Rot. Bonds70

About 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-[4-(azetidin-3-yl)triazol-1-yl]propan-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-piperidin-4-yltriazole-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;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-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyrrolidin-3-yltriazol-1-yl)propan-2-one

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-[4-(azetidin-3-yl)triazol-1-yl]propan-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-piperidin-4-yltriazole-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;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-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyrrolidin-3-yltriazol-1-yl)propan-2-one (PubChem CID 161352256) has the molecular formula C198H242B10N48O48 and a molecular weight of 4170.52 g/mol. Its IUPAC name is 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-[4-(azetidin-3-yl)triazol-1-yl]propan-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-piperidin-4-yltriazole-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;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-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyrrolidin-3-yltriazol-1-yl)propan-2-one.

Molecular Properties

Compound Name1-[(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-[4-(azetidin-3-yl)triazol-1-yl]propan-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-piperidin-4-yltriazole-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;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-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyrrolidin-3-yltriazol-1-yl)propan-2-one
PubChem CID161352256
Molecular FormulaC198H242B10N48O48
Molecular Weight4170.52 g/mol
Exact Mass4169.89
IUPAC Name1-[(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-[4-(azetidin-3-yl)triazol-1-yl]propan-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-piperidin-4-yltriazole-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;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-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyrrolidin-3-yltriazol-1-yl)propan-2-one
SMILESCC(=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)NC3CCNCC3)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)Cn1cc(C3CCNC3)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(C3CNC3)nn1)C2.CNCCNC(=O)c1cn(CC(=O)C[C@H]2Cc3cccc(C(C)=O)c3OB2O)nn1
InChIInChI=1S/2C21H26BN5O5.C21H28BN5O5.3C20H24BN5O5.C19H22BN5O5.C19H24BN5O5.C19H23BN4O4.C18H21BN4O4/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)18-4-2-3-14-9-15(22(31)32-20(14)18)10-17(29)11-27-12-19(25-26-27)21(30)24-16-5-7-23-8-6-16;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;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;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(25)17-4-2-3-13-7-15(20(27)28-19(13)17)8-16(26)10-24-11-18(22-23-24)14-5-6-21-9-14;1-11(24)16-4-2-3-12-5-14(19(26)27-18(12)16)6-15(25)9-23-10-17(21-22-23)13-7-20-8-13/h2-4,12,15-16,31H,5-11,23H2,1H3;2-4,12,15-16,23,31H,5-11H2,1H3,(H,24,30);4-6,10,15,31H,7-9,11-12,23H2,1-3H3,(H,24,30);2-4,11,14-15,30H,5-10,22H2,1H3;2*2-4,11,14-15,22,30H,5-10H2,1H3,(H,23,29);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);2-4,11,14-15,21,27H,5-10H2,1H3;2-4,10,13-14,20,26H,5-9H2,1H3/t3*15-;14-,15-;14-,15+;14-,15-;13-;14-;14?,15-;14-/m1111111111/s1
InChIKeyVOBQCNPVAXDCAP-KSGOYWLCSA-N
XLogP2.79
TPSA1320.59 Ų
H-Bond Donors26
H-Bond Acceptors88
Rotatable Bonds70
Heavy Atoms304
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004170.52
LogP ≤ 52.79
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1088

Analyze 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-[4-(azetidin-3-yl)triazol-1-yl]propan-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-piperidin-4-yltriazole-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;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-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyrrolidin-3-yltriazol-1-yl)propan-2-one with MolForge

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Related Compounds

(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 157175552
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
2-ethylbutanoyloxymethyl (3R)-2-hydroxy-3-[2-oxo-3-[4-[[(3S)-pyrrolidin-3-yl]carbamoyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;propan-2-yloxycarbonyloxymethyl (3R)-2-hydroxy-3-[2-oxo-3-[4-[[(3S)-pyrrolidin-3-yl]carbamoyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 160833652
(3R)-3-[3-[4-(2-aminoethylsulfonylcarbamoyl)triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 160519599
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)-2-hydroxy-3-[2-oxo-3-[2-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]tetrazol-5-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 159199611
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;2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-[1-(2-aminoethyl)triazol-4-yl]ethanone;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;N-[[1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]triazol-4-yl]methyl]-2-aminoethanesulfonamide;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;1-[4-(2-amino-4-pyridinyl)triazol-1-yl]-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]propan-2-one;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 158114082
1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[[1-(2-aminoethyl)piperidin-4-yl]amino]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[methyl(piperidin-4-yl)amino]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(piperidin-4-ylamino)propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-piperidin-4-yloxypropan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[[(3R)-pyrrolidin-3-yl]amino]propan-2-one;methane
CID 158935029
(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
1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(4,4-dimethylpentylamino)cyclohexyl]propan-2-one
CID 157107050
(3R)-2-hydroxy-3-(2-oxo-3-piperidin-4-ylpropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 153070693
(3R)-3-[3-[4-(aminomethyl)-5-methyltriazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 158794141

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-(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-[4-(azetidin-3-yl)triazol-1-yl]propan-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-piperidin-4-yltriazole-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;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-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyrrolidin-3-yltriazol-1-yl)propan-2-one?
The IUPAC name of 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-[4-(azetidin-3-yl)triazol-1-yl]propan-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-piperidin-4-yltriazole-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;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-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyrrolidin-3-yltriazol-1-yl)propan-2-one (CID 161352256) is 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-[4-(azetidin-3-yl)triazol-1-yl]propan-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-piperidin-4-yltriazole-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;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-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyrrolidin-3-yltriazol-1-yl)propan-2-one.
What is the SMILES notation for 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-[4-(azetidin-3-yl)triazol-1-yl]propan-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-piperidin-4-yltriazole-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;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-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyrrolidin-3-yltriazol-1-yl)propan-2-one?
The canonical SMILES for 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-[4-(azetidin-3-yl)triazol-1-yl]propan-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-piperidin-4-yltriazole-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;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-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyrrolidin-3-yltriazol-1-yl)propan-2-one is 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)NC3CCNCC3)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)Cn1cc(C3CCNC3)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(C3CNC3)nn1)C2.CNCCNC(=O)c1cn(CC(=O)C[C@H]2Cc3cccc(C(C)=O)c3OB2O)nn1.
What is the InChIKey of 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-[4-(azetidin-3-yl)triazol-1-yl]propan-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-piperidin-4-yltriazole-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;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-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyrrolidin-3-yltriazol-1-yl)propan-2-one?
The InChIKey is VOBQCNPVAXDCAP-KSGOYWLCSA-N. The full InChI is InChI=1S/2C21H26BN5O5.C21H28BN5O5.3C20H24BN5O5.C19H22BN5O5.C19H24BN5O5.C19H23BN4O4.C18H21BN4O4/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)18-4-2-3-14-9-15(22(31)32-20(14)18)10-17(29)11-27-12-19(25-26-27)21(30)24-16-5-7-23-8-6-16;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;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;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(25)17-4-2-3-13-7-15(20(27)28-19(13)17)8-16(26)10-24-11-18(22-23-24)14-5-6-21-9-14;1-11(24)16-4-2-3-12-5-14(19(26)27-18(12)16)6-15(25)9-23-10-17(21-22-23)13-7-20-8-13/h2-4,12,15-16,31H,5-11,23H2,1H3;2-4,12,15-16,23,31H,5-11H2,1H3,(H,24,30);4-6,10,15,31H,7-9,11-12,23H2,1-3H3,(H,24,30);2-4,11,14-15,30H,5-10,22H2,1H3;2*2-4,11,14-15,22,30H,5-10H2,1H3,(H,23,29);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);2-4,11,14-15,21,27H,5-10H2,1H3;2-4,10,13-14,20,26H,5-9H2,1H3/t3*15-;14-,15-;14-,15+;14-,15-;13-;14-;14?,15-;14-/m1111111111/s1.
What are the key properties of 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-[4-(azetidin-3-yl)triazol-1-yl]propan-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-piperidin-4-yltriazole-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;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-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyrrolidin-3-yltriazol-1-yl)propan-2-one?
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-[4-(azetidin-3-yl)triazol-1-yl]propan-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-piperidin-4-yltriazole-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;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-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyrrolidin-3-yltriazol-1-yl)propan-2-one has a molecular weight of 4170.52 g/mol, XLogP of 2.79, 70 rotatable bonds, 26 hydrogen bond donors, and 88 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-(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-[4-(azetidin-3-yl)triazol-1-yl]propan-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-piperidin-4-yltriazole-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;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-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-pyrrolidin-3-yltriazol-1-yl)propan-2-one is sourced from PubChem (CID 161352256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).