aniline;azane;[4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-formylphenyl]boronic acid;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2-phenyl-2,3,1-benzodiazaborinine-6-carbohydrazide;ethanol

C56H70B2N8O9 — CID 157308377

IUPACaniline;azane;[4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-formylphenyl]boronic acid;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2-phenyl-2,3,1-benzodiazaborinine-6-carbohydrazide;ethanol
SMILESCCO.Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc(B(O)O)c(C=O)c2)C(C)(C)C)c1.Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2)C=NN(c2ccccc2)B3O)C(C)(C)C)c1.N.Nc1ccccc1
InChIInChI=1S/C27H29BN4O3.C21H25BN2O5.C6H7N.C2H6O.H3N/c1-18-13-19(2)15-21(14-18)26(34)31(27(3,4)5)30-25(33)20-11-12-24-22(16-20)17-29-32(28(24)35)23-9-7-6-8-10-23;1-13-8-14(2)10-16(9-13)20(27)24(21(3,4)5)23-19(26)15-6-7-18(22(28)29)17(11-15)12-25;7-6-4-2-1-3-5-6;1-2-3;/h6-17,35H,1-5H3,(H,30,33);6-12,28-29H,1-5H3,(H,23,26);1-5H,7H2;3H,2H2,1H3;1H3
InChIKeyPXJDEJMGHNNVDU-UHFFFAOYSA-N
MW1020.85 g/mol
LogP6.24
Rot. Bonds7

About aniline;azane;[4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-formylphenyl]boronic acid;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2-phenyl-2,3,1-benzodiazaborinine-6-carbohydrazide;ethanol

aniline;azane;[4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-formylphenyl]boronic acid;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2-phenyl-2,3,1-benzodiazaborinine-6-carbohydrazide;ethanol (PubChem CID 157308377) has the molecular formula C56H70B2N8O9 and a molecular weight of 1020.85 g/mol. Its IUPAC name is aniline;azane;[4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-formylphenyl]boronic acid;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2-phenyl-2,3,1-benzodiazaborinine-6-carbohydrazide;ethanol.

Molecular Properties

Compound Nameaniline;azane;[4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-formylphenyl]boronic acid;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2-phenyl-2,3,1-benzodiazaborinine-6-carbohydrazide;ethanol
PubChem CID157308377
Molecular FormulaC56H70B2N8O9
Molecular Weight1020.85 g/mol
Exact Mass1020.55
IUPAC Nameaniline;azane;[4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-formylphenyl]boronic acid;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2-phenyl-2,3,1-benzodiazaborinine-6-carbohydrazide;ethanol
SMILESCCO.Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc(B(O)O)c(C=O)c2)C(C)(C)C)c1.Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2)C=NN(c2ccccc2)B3O)C(C)(C)C)c1.N.Nc1ccccc1
InChIInChI=1S/C27H29BN4O3.C21H25BN2O5.C6H7N.C2H6O.H3N/c1-18-13-19(2)15-21(14-18)26(34)31(27(3,4)5)30-25(33)20-11-12-24-22(16-20)17-29-32(28(24)35)23-9-7-6-8-10-23;1-13-8-14(2)10-16(9-13)20(27)24(21(3,4)5)23-19(26)15-6-7-18(22(28)29)17(11-15)12-25;7-6-4-2-1-3-5-6;1-2-3;/h6-17,35H,1-5H3,(H,30,33);6-12,28-29H,1-5H3,(H,23,26);1-5H,7H2;3H,2H2,1H3;1H3
InChIKeyPXJDEJMGHNNVDU-UHFFFAOYSA-N
XLogP6.24
TPSA273.43 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001020.85
LogP ≤ 56.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze aniline;azane;[4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-formylphenyl]boronic acid;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2-phenyl-2,3,1-benzodiazaborinine-6-carbohydrazide;ethanol with MolForge

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Related Compounds

[4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-formylphenyl]boronic acid
CID 131746766
2-acetyl-N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2,3,1-benzodiazaborinine-6-carbohydrazide
CID 131746786
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2H-2,3,1-benzodiazaborinine-6-carbohydrazide
CID 140707502
[4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-2-formylphenyl]boronic acid
CID 131746824
[5-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-2-formylphenyl]boronic acid;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-2-methylsulfonyl-2,3,1-benzodiazaborinine-7-carbohydrazide;methanesulfonohydrazide;hydrochloride
CID 160913833
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-7-hydroxy-7-borabicyclo[4.2.0]octa-1(6),2,4-triene-4-carbohydrazide
CID 145046599
N'-tert-butyl-3,5-dimethyl-N'-(3-methylbenzoyl)benzohydrazide
CID 70428537
N'-benzoyl-N'-tert-butyl-4-chlorobenzohydrazide;N-tert-butyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide;furan
CID 89310943
[4-[tert-butyl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-2-[(E)-2-methylbut-1-enyl]phenyl]-methoxyborinic acid
CID 145046550
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
CID 90442205
N-tert-butyl-N'-(2-chlorobenzoyl)-3,5-dimethylbenzohydrazide
CID 118974776
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 101222391

Frequently Asked Questions

What is the IUPAC name of aniline;azane;[4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-formylphenyl]boronic acid;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2-phenyl-2,3,1-benzodiazaborinine-6-carbohydrazide;ethanol?
The IUPAC name of aniline;azane;[4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-formylphenyl]boronic acid;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2-phenyl-2,3,1-benzodiazaborinine-6-carbohydrazide;ethanol (CID 157308377) is aniline;azane;[4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-formylphenyl]boronic acid;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2-phenyl-2,3,1-benzodiazaborinine-6-carbohydrazide;ethanol.
What is the SMILES notation for aniline;azane;[4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-formylphenyl]boronic acid;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2-phenyl-2,3,1-benzodiazaborinine-6-carbohydrazide;ethanol?
The canonical SMILES for aniline;azane;[4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-formylphenyl]boronic acid;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2-phenyl-2,3,1-benzodiazaborinine-6-carbohydrazide;ethanol is CCO.Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc(B(O)O)c(C=O)c2)C(C)(C)C)c1.Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2)C=NN(c2ccccc2)B3O)C(C)(C)C)c1.N.Nc1ccccc1.
What is the InChIKey of aniline;azane;[4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-formylphenyl]boronic acid;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2-phenyl-2,3,1-benzodiazaborinine-6-carbohydrazide;ethanol?
The InChIKey is PXJDEJMGHNNVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BN4O3.C21H25BN2O5.C6H7N.C2H6O.H3N/c1-18-13-19(2)15-21(14-18)26(34)31(27(3,4)5)30-25(33)20-11-12-24-22(16-20)17-29-32(28(24)35)23-9-7-6-8-10-23;1-13-8-14(2)10-16(9-13)20(27)24(21(3,4)5)23-19(26)15-6-7-18(22(28)29)17(11-15)12-25;7-6-4-2-1-3-5-6;1-2-3;/h6-17,35H,1-5H3,(H,30,33);6-12,28-29H,1-5H3,(H,23,26);1-5H,7H2;3H,2H2,1H3;1H3.
What are the key properties of aniline;azane;[4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-formylphenyl]boronic acid;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2-phenyl-2,3,1-benzodiazaborinine-6-carbohydrazide;ethanol?
aniline;azane;[4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-formylphenyl]boronic acid;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2-phenyl-2,3,1-benzodiazaborinine-6-carbohydrazide;ethanol has a molecular weight of 1020.85 g/mol, XLogP of 6.24, 7 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;azane;[4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-formylphenyl]boronic acid;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2-phenyl-2,3,1-benzodiazaborinine-6-carbohydrazide;ethanol is sourced from PubChem (CID 157308377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).