[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

C50H71B2ClN8O12S2 — CID 160913833

IUPAC[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
SMILESCC[C@@H](N(NC(=O)c1ccc(C=O)c(B(O)O)c1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.CC[C@@H](N(NC(=O)c1ccc2c(c1)B(O)N(S(C)(=O)=O)N=C2)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.CS(=O)(=O)NN.Cl
InChIInChI=1S/C25H33BN4O5S.C24H31BN2O5.CH6N2O2S.ClH/c1-8-22(25(4,5)6)29(24(32)20-12-16(2)11-17(3)13-20)28-23(31)18-9-10-19-15-27-30(36(7,34)35)26(33)21(19)14-18;1-7-21(24(4,5)6)27(23(30)19-11-15(2)10-16(3)12-19)26-22(29)17-8-9-18(14-28)20(13-17)25(31)32;1-6(4,5)3-2;/h9-15,22,33H,8H2,1-7H3,(H,28,31);8-14,21,31-32H,7H2,1-6H3,(H,26,29);3H,2H2,1H3;1H/t22-;21-;;/m11../s1
InChIKeyOLFYXVBYIFCQIH-ISKCAHCWSA-N
MW1097.37 g/mol
LogP3.45
Rot. Bonds12

About [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

[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 (PubChem CID 160913833) has the molecular formula C50H71B2ClN8O12S2 and a molecular weight of 1097.37 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID160913833
Molecular FormulaC50H71B2ClN8O12S2
Molecular Weight1097.37 g/mol
Exact Mass1096.45
IUPAC Name[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
SMILESCC[C@@H](N(NC(=O)c1ccc(C=O)c(B(O)O)c1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.CC[C@@H](N(NC(=O)c1ccc2c(c1)B(O)N(S(C)(=O)=O)N=C2)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.CS(=O)(=O)NN.Cl
InChIInChI=1S/C25H33BN4O5S.C24H31BN2O5.CH6N2O2S.ClH/c1-8-22(25(4,5)6)29(24(32)20-12-16(2)11-17(3)13-20)28-23(31)18-9-10-19-15-27-30(36(7,34)35)26(33)21(19)14-18;1-7-21(24(4,5)6)27(23(30)19-11-15(2)10-16(3)12-19)26-22(29)17-8-9-18(14-28)20(13-17)25(31)32;1-6(4,5)3-2;/h9-15,22,33H,8H2,1-7H3,(H,28,31);8-14,21,31-32H,7H2,1-6H3,(H,26,29);3H,2H2,1H3;1H/t22-;21-;;/m11../s1
InChIKeyOLFYXVBYIFCQIH-ISKCAHCWSA-N
XLogP3.45
TPSA298.51 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.37
LogP ≤ 53.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC[C@@H](N(NC(=O)c1ccc(C=O)c(B(O)O)c1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.CC[C@@H](N(NC(=O)c1ccc2c(c1)B(O)N(S(C)(=O)=O)N=C2)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.CS(=O)(=O)NN.Cl.
What is the InChIKey of [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?
The InChIKey is OLFYXVBYIFCQIH-ISKCAHCWSA-N. The full InChI is InChI=1S/C25H33BN4O5S.C24H31BN2O5.CH6N2O2S.ClH/c1-8-22(25(4,5)6)29(24(32)20-12-16(2)11-17(3)13-20)28-23(31)18-9-10-19-15-27-30(36(7,34)35)26(33)21(19)14-18;1-7-21(24(4,5)6)27(23(30)19-11-15(2)10-16(3)12-19)26-22(29)17-8-9-18(14-28)20(13-17)25(31)32;1-6(4,5)3-2;/h9-15,22,33H,8H2,1-7H3,(H,28,31);8-14,21,31-32H,7H2,1-6H3,(H,26,29);3H,2H2,1H3;1H/t22-;21-;;/m11../s1.
What are the key properties of [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?
[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 has a molecular weight of 1097.37 g/mol, XLogP of 3.45, 12 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 160913833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).