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

C167H206B9N45O41S2 — CID 158114082

IUPAC1-[(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
SMILESCC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)C(C)(C)n1cc(CNCCN)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(C(=O)NCCCN)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(C(=O)NOCCN)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CNS(=O)(=O)CCN)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CSCCN)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(Cc3c(N)nc(N)[nH]c3=O)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)c1cn(CCN)nn1)C2.Cc1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(-c3ccnc(N)c3)nn1)C2.Cc1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(C(=O)N3CC[C@H](N)C3)nn1)C2
InChIInChI=1S/C20H22BN7O5.C20H28BN5O4.C19H24BN5O5.C19H24BN5O4.C19H20BN5O3.C18H24BN5O6S.C18H22BN5O6.C18H23BN4O4S.C16H19BN4O4/c1-10(29)15-4-2-3-11-5-12(21(32)33-17(11)15)6-14(30)9-28-8-13(26-27-28)7-16-18(22)24-20(23)25-19(16)31;1-13(27)17-6-4-5-14-9-15(21(29)30-19(14)17)10-18(28)20(2,3)26-12-16(24-25-26)11-23-8-7-22;1-12(26)16-5-2-4-13-8-14(20(29)30-18(13)16)9-15(27)10-25-11-17(23-24-25)19(28)22-7-3-6-21;1-12-3-2-4-13-7-14(20(28)29-18(12)13)8-16(26)10-25-11-17(22-23-25)19(27)24-6-5-15(21)9-24;1-12-3-2-4-14-7-15(20(27)28-19(12)14)9-16(26)10-25-11-17(23-24-25)13-5-6-22-18(21)8-13;1-12(25)17-4-2-3-13-7-14(19(27)30-18(13)17)8-16(26)11-24-10-15(22-23-24)9-21-31(28,29)6-5-20;1-11(25)15-4-2-3-12-7-13(19(28)30-17(12)15)8-14(26)9-24-10-16(21-23-24)18(27)22-29-6-5-20;1-12(24)17-4-2-3-13-7-14(19(26)27-18(13)17)8-16(25)10-23-9-15(21-22-23)11-28-6-5-20;1-10(22)13-4-2-3-11-7-12(17(24)25-16(11)13)8-15(23)14-9-21(6-5-18)20-19-14/h2-4,8,12,32H,5-7,9H2,1H3,(H5,22,23,24,25,31);4-6,12,15,23,29H,7-11,22H2,1-3H3;2,4-5,11,14,29H,3,6-10,21H2,1H3,(H,22,28);2-4,11,14-15,28H,5-10,21H2,1H3;2-6,8,11,15,27H,7,9-10H2,1H3,(H2,21,22);2-4,10,14,21,27H,5-9,11,20H2,1H3;2-4,10,13,28H,5-9,20H2,1H3,(H,22,27);2-4,9,14,26H,5-8,10-11,20H2,1H3;2-4,9,12,24H,5-8,18H2,1H3/t12-;15-;14-;14-,15+;15-;14-;13-;14-;12-/m111111111/s1
InChIKeyFQUCBWQQYUIYPT-YSRNCRRTSA-N
MW3661.20 g/mol
LogP2.82
Rot. Bonds69

About 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

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 (PubChem CID 158114082) has the molecular formula C167H206B9N45O41S2 and a molecular weight of 3661.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID158114082
Molecular FormulaC167H206B9N45O41S2
Molecular Weight3661.20 g/mol
Exact Mass3660.57
IUPAC Name1-[(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
SMILESCC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)C(C)(C)n1cc(CNCCN)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(C(=O)NCCCN)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(C(=O)NOCCN)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CNS(=O)(=O)CCN)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CSCCN)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(Cc3c(N)nc(N)[nH]c3=O)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)c1cn(CCN)nn1)C2.Cc1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(-c3ccnc(N)c3)nn1)C2.Cc1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(C(=O)N3CC[C@H](N)C3)nn1)C2
InChIInChI=1S/C20H22BN7O5.C20H28BN5O4.C19H24BN5O5.C19H24BN5O4.C19H20BN5O3.C18H24BN5O6S.C18H22BN5O6.C18H23BN4O4S.C16H19BN4O4/c1-10(29)15-4-2-3-11-5-12(21(32)33-17(11)15)6-14(30)9-28-8-13(26-27-28)7-16-18(22)24-20(23)25-19(16)31;1-13(27)17-6-4-5-14-9-15(21(29)30-19(14)17)10-18(28)20(2,3)26-12-16(24-25-26)11-23-8-7-22;1-12(26)16-5-2-4-13-8-14(20(29)30-18(13)16)9-15(27)10-25-11-17(23-24-25)19(28)22-7-3-6-21;1-12-3-2-4-13-7-14(20(28)29-18(12)13)8-16(26)10-25-11-17(22-23-25)19(27)24-6-5-15(21)9-24;1-12-3-2-4-14-7-15(20(27)28-19(12)14)9-16(26)10-25-11-17(23-24-25)13-5-6-22-18(21)8-13;1-12(25)17-4-2-3-13-7-14(19(27)30-18(13)17)8-16(26)11-24-10-15(22-23-24)9-21-31(28,29)6-5-20;1-11(25)15-4-2-3-12-7-13(19(28)30-17(12)15)8-14(26)9-24-10-16(21-23-24)18(27)22-29-6-5-20;1-12(24)17-4-2-3-13-7-14(19(26)27-18(13)17)8-16(25)10-23-9-15(21-22-23)11-28-6-5-20;1-10(22)13-4-2-3-11-7-12(17(24)25-16(11)13)8-15(23)14-9-21(6-5-18)20-19-14/h2-4,8,12,32H,5-7,9H2,1H3,(H5,22,23,24,25,31);4-6,12,15,23,29H,7-11,22H2,1-3H3;2,4-5,11,14,29H,3,6-10,21H2,1H3,(H,22,28);2-4,11,14-15,28H,5-10,21H2,1H3;2-6,8,11,15,27H,7,9-10H2,1H3,(H2,21,22);2-4,10,14,21,27H,5-9,11,20H2,1H3;2-4,10,13,28H,5-9,20H2,1H3,(H,22,27);2-4,9,14,26H,5-8,10-11,20H2,1H3;2-4,9,12,24H,5-8,18H2,1H3/t12-;15-;14-;14-,15+;15-;14-;13-;14-;12-/m111111111/s1
InChIKeyFQUCBWQQYUIYPT-YSRNCRRTSA-N
XLogP2.82
TPSA1279.43 Ų
H-Bond Donors24
H-Bond Acceptors82
Rotatable Bonds69
Heavy Atoms264
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003661.20
LogP ≤ 52.82
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1082

Analyze 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 with MolForge

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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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)C(C)(C)n1cc(CNCCN)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(C(=O)NCCCN)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(C(=O)NOCCN)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CNS(=O)(=O)CCN)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(CSCCN)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(Cc3c(N)nc(N)[nH]c3=O)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)c1cn(CCN)nn1)C2.Cc1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(-c3ccnc(N)c3)nn1)C2.Cc1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(C(=O)N3CC[C@H](N)C3)nn1)C2.
What is the InChIKey of 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?
The InChIKey is FQUCBWQQYUIYPT-YSRNCRRTSA-N. The full InChI is InChI=1S/C20H22BN7O5.C20H28BN5O4.C19H24BN5O5.C19H24BN5O4.C19H20BN5O3.C18H24BN5O6S.C18H22BN5O6.C18H23BN4O4S.C16H19BN4O4/c1-10(29)15-4-2-3-11-5-12(21(32)33-17(11)15)6-14(30)9-28-8-13(26-27-28)7-16-18(22)24-20(23)25-19(16)31;1-13(27)17-6-4-5-14-9-15(21(29)30-19(14)17)10-18(28)20(2,3)26-12-16(24-25-26)11-23-8-7-22;1-12(26)16-5-2-4-13-8-14(20(29)30-18(13)16)9-15(27)10-25-11-17(23-24-25)19(28)22-7-3-6-21;1-12-3-2-4-13-7-14(20(28)29-18(12)13)8-16(26)10-25-11-17(22-23-25)19(27)24-6-5-15(21)9-24;1-12-3-2-4-14-7-15(20(27)28-19(12)14)9-16(26)10-25-11-17(23-24-25)13-5-6-22-18(21)8-13;1-12(25)17-4-2-3-13-7-14(19(27)30-18(13)17)8-16(26)11-24-10-15(22-23-24)9-21-31(28,29)6-5-20;1-11(25)15-4-2-3-12-7-13(19(28)30-17(12)15)8-14(26)9-24-10-16(21-23-24)18(27)22-29-6-5-20;1-12(24)17-4-2-3-13-7-14(19(26)27-18(13)17)8-16(25)10-23-9-15(21-22-23)11-28-6-5-20;1-10(22)13-4-2-3-11-7-12(17(24)25-16(11)13)8-15(23)14-9-21(6-5-18)20-19-14/h2-4,8,12,32H,5-7,9H2,1H3,(H5,22,23,24,25,31);4-6,12,15,23,29H,7-11,22H2,1-3H3;2,4-5,11,14,29H,3,6-10,21H2,1H3,(H,22,28);2-4,11,14-15,28H,5-10,21H2,1H3;2-6,8,11,15,27H,7,9-10H2,1H3,(H2,21,22);2-4,10,14,21,27H,5-9,11,20H2,1H3;2-4,10,13,28H,5-9,20H2,1H3,(H,22,27);2-4,9,14,26H,5-8,10-11,20H2,1H3;2-4,9,12,24H,5-8,18H2,1H3/t12-;15-;14-;14-,15+;15-;14-;13-;14-;12-/m111111111/s1.
What are the key properties of 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?
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 has a molecular weight of 3661.20 g/mol, XLogP of 2.82, 69 rotatable bonds, 24 hydrogen bond donors, and 82 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-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 is sourced from PubChem (CID 158114082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).