1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethoxymethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-[4-(aminomethyl)triazol-1-yl]butan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]-3-methylbutan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4,5-bis(morpholin-4-ylmethyl)triazol-1-yl]propan-2-one;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,2,4-triazole-3-carboxamide;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-thiophen-3-yltriazol-1-yl)propan-2-one;[(2R)-1-(3-acetyl-2-methoxyphenyl)-5-[4-(aminomethyl)triazol-1-yl]-4-oxopentan-2-yl]boronic acid

C151H179B8N35O37S — CID 161031494

IUPAC1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethoxymethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-[4-(aminomethyl)triazol-1-yl]butan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]-3-methylbutan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4,5-bis(morpholin-4-ylmethyl)triazol-1-yl]propan-2-one;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,2,4-triazole-3-carboxamide;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-thiophen-3-yltriazol-1-yl)propan-2-one;[(2R)-1-(3-acetyl-2-methoxyphenyl)-5-[4-(aminomethyl)triazol-1-yl]-4-oxopentan-2-yl]boronic acid
SMILESCC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)C(C)(C)n1cc(CN)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CCn1cc(CN)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(-c3ccsc3)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(-c3cnc4n[nH]c(N)c4c3)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(COCCN)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cnc(C(N)=O)n1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1nnc(CN3CCOCC3)c1CN1CCOCC1)C2.COc1c(C[C@H](CC(=O)Cn2cc(CN)nn2)B(O)O)cccc1C(C)=O
InChIInChI=1S/C25H34BN5O6.C21H20BN7O4.C19H18BN3O4S.C18H23BN4O5.C18H23BN4O4.C17H23BN4O5.C17H21BN4O4.C16H17BN4O5/c1-18(32)22-4-2-3-19-13-20(26(34)37-25(19)22)14-21(33)15-31-24(17-30-7-11-36-12-8-30)23(27-28-31)16-29-5-9-35-10-6-29;1-11(30)16-4-2-3-12-5-14(22(32)33-19(12)16)7-15(31)9-29-10-18(25-28-29)13-6-17-20(23)26-27-21(17)24-8-13;1-12(24)17-4-2-3-13-7-15(20(26)27-19(13)17)8-16(25)9-23-10-18(21-22-23)14-5-6-28-11-14;1-12(24)17-4-2-3-13-7-14(19(26)28-18(13)17)8-16(25)10-23-9-15(21-22-23)11-27-6-5-20;1-11(24)15-6-4-5-12-7-13(19(26)27-17(12)15)8-16(25)18(2,3)23-10-14(9-20)21-22-23;1-11(23)16-5-3-4-12(17(16)27-2)6-13(18(25)26)7-15(24)10-22-9-14(8-19)20-21-22;1-11(23)16-4-2-3-12-7-13(18(25)26-17(12)16)8-15(24)5-6-22-10-14(9-19)20-21-22;1-9(22)13-4-2-3-10-5-11(17(25)26-14(10)13)6-12(23)7-21-8-19-16(20-21)15(18)24/h2-4,20,34H,5-17H2,1H3;2-4,6,8,10,14,32H,5,7,9H2,1H3,(H3,23,24,26,27);2-6,10-11,15,26H,7-9H2,1H3;2-4,9,14,26H,5-8,10-11,20H2,1H3;4-6,10,13,26H,7-9,20H2,1-3H3;3-5,9,13,25-26H,6-8,10,19H2,1-2H3;2-4,10,13,25H,5-9,19H2,1H3;2-4,8,11,25H,5-7H2,1H3,(H2,18,24)/t20-;14-;15-;14-;3*13-;11-/m11111111/s1
InChIKeyTZRIIOFDRFIOKQ-VUEZRVDQSA-N
MW3194.86 g/mol
LogP7.00
Rot. Bonds59

About 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethoxymethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-[4-(aminomethyl)triazol-1-yl]butan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]-3-methylbutan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4,5-bis(morpholin-4-ylmethyl)triazol-1-yl]propan-2-one;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,2,4-triazole-3-carboxamide;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-thiophen-3-yltriazol-1-yl)propan-2-one;[(2R)-1-(3-acetyl-2-methoxyphenyl)-5-[4-(aminomethyl)triazol-1-yl]-4-oxopentan-2-yl]boronic acid

1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethoxymethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-[4-(aminomethyl)triazol-1-yl]butan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]-3-methylbutan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4,5-bis(morpholin-4-ylmethyl)triazol-1-yl]propan-2-one;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,2,4-triazole-3-carboxamide;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-thiophen-3-yltriazol-1-yl)propan-2-one;[(2R)-1-(3-acetyl-2-methoxyphenyl)-5-[4-(aminomethyl)triazol-1-yl]-4-oxopentan-2-yl]boronic acid (PubChem CID 161031494) has the molecular formula C151H179B8N35O37S and a molecular weight of 3194.86 g/mol. Its IUPAC name is 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethoxymethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-[4-(aminomethyl)triazol-1-yl]butan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]-3-methylbutan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4,5-bis(morpholin-4-ylmethyl)triazol-1-yl]propan-2-one;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,2,4-triazole-3-carboxamide;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-thiophen-3-yltriazol-1-yl)propan-2-one;[(2R)-1-(3-acetyl-2-methoxyphenyl)-5-[4-(aminomethyl)triazol-1-yl]-4-oxopentan-2-yl]boronic acid.

Molecular Properties

Compound Name1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethoxymethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-[4-(aminomethyl)triazol-1-yl]butan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]-3-methylbutan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4,5-bis(morpholin-4-ylmethyl)triazol-1-yl]propan-2-one;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,2,4-triazole-3-carboxamide;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-thiophen-3-yltriazol-1-yl)propan-2-one;[(2R)-1-(3-acetyl-2-methoxyphenyl)-5-[4-(aminomethyl)triazol-1-yl]-4-oxopentan-2-yl]boronic acid
PubChem CID161031494
Molecular FormulaC151H179B8N35O37S
Molecular Weight3194.86 g/mol
Exact Mass3194.37
IUPAC Name1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethoxymethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-[4-(aminomethyl)triazol-1-yl]butan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]-3-methylbutan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4,5-bis(morpholin-4-ylmethyl)triazol-1-yl]propan-2-one;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,2,4-triazole-3-carboxamide;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-thiophen-3-yltriazol-1-yl)propan-2-one;[(2R)-1-(3-acetyl-2-methoxyphenyl)-5-[4-(aminomethyl)triazol-1-yl]-4-oxopentan-2-yl]boronic acid
SMILESCC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)C(C)(C)n1cc(CN)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CCn1cc(CN)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(-c3ccsc3)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(-c3cnc4n[nH]c(N)c4c3)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(COCCN)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cnc(C(N)=O)n1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1nnc(CN3CCOCC3)c1CN1CCOCC1)C2.COc1c(C[C@H](CC(=O)Cn2cc(CN)nn2)B(O)O)cccc1C(C)=O
InChIInChI=1S/C25H34BN5O6.C21H20BN7O4.C19H18BN3O4S.C18H23BN4O5.C18H23BN4O4.C17H23BN4O5.C17H21BN4O4.C16H17BN4O5/c1-18(32)22-4-2-3-19-13-20(26(34)37-25(19)22)14-21(33)15-31-24(17-30-7-11-36-12-8-30)23(27-28-31)16-29-5-9-35-10-6-29;1-11(30)16-4-2-3-12-5-14(22(32)33-19(12)16)7-15(31)9-29-10-18(25-28-29)13-6-17-20(23)26-27-21(17)24-8-13;1-12(24)17-4-2-3-13-7-15(20(26)27-19(13)17)8-16(25)9-23-10-18(21-22-23)14-5-6-28-11-14;1-12(24)17-4-2-3-13-7-14(19(26)28-18(13)17)8-16(25)10-23-9-15(21-22-23)11-27-6-5-20;1-11(24)15-6-4-5-12-7-13(19(26)27-17(12)15)8-16(25)18(2,3)23-10-14(9-20)21-22-23;1-11(23)16-5-3-4-12(17(16)27-2)6-13(18(25)26)7-15(24)10-22-9-14(8-19)20-21-22;1-11(23)16-4-2-3-12-7-13(18(25)26-17(12)16)8-15(24)5-6-22-10-14(9-19)20-21-22;1-9(22)13-4-2-3-10-5-11(17(25)26-14(10)13)6-12(23)7-21-8-19-16(20-21)15(18)24/h2-4,20,34H,5-17H2,1H3;2-4,6,8,10,14,32H,5,7,9H2,1H3,(H3,23,24,26,27);2-6,10-11,15,26H,7-9H2,1H3;2-4,9,14,26H,5-8,10-11,20H2,1H3;4-6,10,13,26H,7-9,20H2,1-3H3;3-5,9,13,25-26H,6-8,10,19H2,1-2H3;2-4,10,13,25H,5-9,19H2,1H3;2-4,8,11,25H,5-7H2,1H3,(H2,18,24)/t20-;14-;15-;14-;3*13-;11-/m11111111/s1
InChIKeyTZRIIOFDRFIOKQ-VUEZRVDQSA-N
XLogP7.00
TPSA1023.64 Ų
H-Bond Donors16
H-Bond Acceptors71
Rotatable Bonds59
Heavy Atoms232
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003194.86
LogP ≤ 57.00
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1071

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethoxymethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-[4-(aminomethyl)triazol-1-yl]butan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]-3-methylbutan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4,5-bis(morpholin-4-ylmethyl)triazol-1-yl]propan-2-one;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,2,4-triazole-3-carboxamide;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-thiophen-3-yltriazol-1-yl)propan-2-one;[(2R)-1-(3-acetyl-2-methoxyphenyl)-5-[4-(aminomethyl)triazol-1-yl]-4-oxopentan-2-yl]boronic acid 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-aminoethoxymethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-[4-(aminomethyl)triazol-1-yl]butan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]-3-methylbutan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4,5-bis(morpholin-4-ylmethyl)triazol-1-yl]propan-2-one;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,2,4-triazole-3-carboxamide;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-thiophen-3-yltriazol-1-yl)propan-2-one;[(2R)-1-(3-acetyl-2-methoxyphenyl)-5-[4-(aminomethyl)triazol-1-yl]-4-oxopentan-2-yl]boronic acid?
The IUPAC name of 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethoxymethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-[4-(aminomethyl)triazol-1-yl]butan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]-3-methylbutan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4,5-bis(morpholin-4-ylmethyl)triazol-1-yl]propan-2-one;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,2,4-triazole-3-carboxamide;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-thiophen-3-yltriazol-1-yl)propan-2-one;[(2R)-1-(3-acetyl-2-methoxyphenyl)-5-[4-(aminomethyl)triazol-1-yl]-4-oxopentan-2-yl]boronic acid (CID 161031494) is 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethoxymethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-[4-(aminomethyl)triazol-1-yl]butan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]-3-methylbutan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4,5-bis(morpholin-4-ylmethyl)triazol-1-yl]propan-2-one;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,2,4-triazole-3-carboxamide;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-thiophen-3-yltriazol-1-yl)propan-2-one;[(2R)-1-(3-acetyl-2-methoxyphenyl)-5-[4-(aminomethyl)triazol-1-yl]-4-oxopentan-2-yl]boronic acid.
What is the SMILES notation for 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethoxymethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-[4-(aminomethyl)triazol-1-yl]butan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]-3-methylbutan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4,5-bis(morpholin-4-ylmethyl)triazol-1-yl]propan-2-one;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,2,4-triazole-3-carboxamide;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-thiophen-3-yltriazol-1-yl)propan-2-one;[(2R)-1-(3-acetyl-2-methoxyphenyl)-5-[4-(aminomethyl)triazol-1-yl]-4-oxopentan-2-yl]boronic acid?
The canonical SMILES for 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethoxymethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-[4-(aminomethyl)triazol-1-yl]butan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]-3-methylbutan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4,5-bis(morpholin-4-ylmethyl)triazol-1-yl]propan-2-one;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,2,4-triazole-3-carboxamide;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-thiophen-3-yltriazol-1-yl)propan-2-one;[(2R)-1-(3-acetyl-2-methoxyphenyl)-5-[4-(aminomethyl)triazol-1-yl]-4-oxopentan-2-yl]boronic acid is CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)C(C)(C)n1cc(CN)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CCn1cc(CN)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(-c3ccsc3)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(-c3cnc4n[nH]c(N)c4c3)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cc(COCCN)nn1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1cnc(C(N)=O)n1)C2.CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)Cn1nnc(CN3CCOCC3)c1CN1CCOCC1)C2.COc1c(C[C@H](CC(=O)Cn2cc(CN)nn2)B(O)O)cccc1C(C)=O.
What is the InChIKey of 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethoxymethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-[4-(aminomethyl)triazol-1-yl]butan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]-3-methylbutan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4,5-bis(morpholin-4-ylmethyl)triazol-1-yl]propan-2-one;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,2,4-triazole-3-carboxamide;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-thiophen-3-yltriazol-1-yl)propan-2-one;[(2R)-1-(3-acetyl-2-methoxyphenyl)-5-[4-(aminomethyl)triazol-1-yl]-4-oxopentan-2-yl]boronic acid?
The InChIKey is TZRIIOFDRFIOKQ-VUEZRVDQSA-N. The full InChI is InChI=1S/C25H34BN5O6.C21H20BN7O4.C19H18BN3O4S.C18H23BN4O5.C18H23BN4O4.C17H23BN4O5.C17H21BN4O4.C16H17BN4O5/c1-18(32)22-4-2-3-19-13-20(26(34)37-25(19)22)14-21(33)15-31-24(17-30-7-11-36-12-8-30)23(27-28-31)16-29-5-9-35-10-6-29;1-11(30)16-4-2-3-12-5-14(22(32)33-19(12)16)7-15(31)9-29-10-18(25-28-29)13-6-17-20(23)26-27-21(17)24-8-13;1-12(24)17-4-2-3-13-7-15(20(26)27-19(13)17)8-16(25)9-23-10-18(21-22-23)14-5-6-28-11-14;1-12(24)17-4-2-3-13-7-14(19(26)28-18(13)17)8-16(25)10-23-9-15(21-22-23)11-27-6-5-20;1-11(24)15-6-4-5-12-7-13(19(26)27-17(12)15)8-16(25)18(2,3)23-10-14(9-20)21-22-23;1-11(23)16-5-3-4-12(17(16)27-2)6-13(18(25)26)7-15(24)10-22-9-14(8-19)20-21-22;1-11(23)16-4-2-3-12-7-13(18(25)26-17(12)16)8-15(24)5-6-22-10-14(9-19)20-21-22;1-9(22)13-4-2-3-10-5-11(17(25)26-14(10)13)6-12(23)7-21-8-19-16(20-21)15(18)24/h2-4,20,34H,5-17H2,1H3;2-4,6,8,10,14,32H,5,7,9H2,1H3,(H3,23,24,26,27);2-6,10-11,15,26H,7-9H2,1H3;2-4,9,14,26H,5-8,10-11,20H2,1H3;4-6,10,13,26H,7-9,20H2,1-3H3;3-5,9,13,25-26H,6-8,10,19H2,1-2H3;2-4,10,13,25H,5-9,19H2,1H3;2-4,8,11,25H,5-7H2,1H3,(H2,18,24)/t20-;14-;15-;14-;3*13-;11-/m11111111/s1.
What are the key properties of 1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethoxymethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-[4-(aminomethyl)triazol-1-yl]butan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]-3-methylbutan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4,5-bis(morpholin-4-ylmethyl)triazol-1-yl]propan-2-one;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,2,4-triazole-3-carboxamide;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-thiophen-3-yltriazol-1-yl)propan-2-one;[(2R)-1-(3-acetyl-2-methoxyphenyl)-5-[4-(aminomethyl)triazol-1-yl]-4-oxopentan-2-yl]boronic acid?
1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(2-aminoethoxymethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-[4-(aminomethyl)triazol-1-yl]butan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]-3-methylbutan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4,5-bis(morpholin-4-ylmethyl)triazol-1-yl]propan-2-one;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,2,4-triazole-3-carboxamide;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-thiophen-3-yltriazol-1-yl)propan-2-one;[(2R)-1-(3-acetyl-2-methoxyphenyl)-5-[4-(aminomethyl)triazol-1-yl]-4-oxopentan-2-yl]boronic acid has a molecular weight of 3194.86 g/mol, XLogP of 7.00, 59 rotatable bonds, 16 hydrogen bond donors, and 71 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-aminoethoxymethyl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-[4-(aminomethyl)triazol-1-yl]butan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(aminomethyl)triazol-1-yl]-3-methylbutan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]propan-2-one;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4,5-bis(morpholin-4-ylmethyl)triazol-1-yl]propan-2-one;1-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-1,2,4-triazole-3-carboxamide;1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(4-thiophen-3-yltriazol-1-yl)propan-2-one;[(2R)-1-(3-acetyl-2-methoxyphenyl)-5-[4-(aminomethyl)triazol-1-yl]-4-oxopentan-2-yl]boronic acid is sourced from PubChem (CID 161031494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).