[4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-fluorophenyl]boronic acid;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide

C54H74B2F2N4O8 — CID 161293548

IUPAC[4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-fluorophenyl]boronic acid;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
SMILESCCC[C@@H](N(NC(=O)c1ccc(B(O)O)c(F)c1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.CCC[C@@H](N(NC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIInChI=1S/C30H42BFN2O4.C24H32BFN2O4/c1-11-12-25(28(4,5)6)34(27(36)22-16-19(2)15-20(3)17-22)33-26(35)21-13-14-23(24(32)18-21)31-37-29(7,8)30(9,10)38-31;1-7-8-21(24(4,5)6)28(23(30)18-12-15(2)11-16(3)13-18)27-22(29)17-9-10-19(25(31)32)20(26)14-17/h13-18,25H,11-12H2,1-10H3,(H,33,35);9-14,21,31-32H,7-8H2,1-6H3,(H,27,29)/t25-;21-/m11/s1
InChIKeyVGRGNXUHRRAFRH-JYDNWFKWSA-N
MW966.83 g/mol
LogP8.87
Rot. Bonds12

About [4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-fluorophenyl]boronic acid;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide

[4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-fluorophenyl]boronic acid;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide (PubChem CID 161293548) has the molecular formula C54H74B2F2N4O8 and a molecular weight of 966.83 g/mol. Its IUPAC name is [4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-fluorophenyl]boronic acid;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide.

Molecular Properties

Compound Name[4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-fluorophenyl]boronic acid;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
PubChem CID161293548
Molecular FormulaC54H74B2F2N4O8
Molecular Weight966.83 g/mol
Exact Mass966.57
IUPAC Name[4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-fluorophenyl]boronic acid;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
SMILESCCC[C@@H](N(NC(=O)c1ccc(B(O)O)c(F)c1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.CCC[C@@H](N(NC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIInChI=1S/C30H42BFN2O4.C24H32BFN2O4/c1-11-12-25(28(4,5)6)34(27(36)22-16-19(2)15-20(3)17-22)33-26(35)21-13-14-23(24(32)18-21)31-37-29(7,8)30(9,10)38-31;1-7-8-21(24(4,5)6)28(23(30)18-12-15(2)11-16(3)13-18)27-22(29)17-9-10-19(25(31)32)20(26)14-17/h13-18,25H,11-12H2,1-10H3,(H,33,35);9-14,21,31-32H,7-8H2,1-6H3,(H,27,29)/t25-;21-/m11/s1
InChIKeyVGRGNXUHRRAFRH-JYDNWFKWSA-N
XLogP8.87
TPSA157.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.83
LogP ≤ 58.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-fluorophenyl]boronic acid;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-fluorophenyl]boronic acid;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide?
The IUPAC name of [4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-fluorophenyl]boronic acid;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide (CID 161293548) is [4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-fluorophenyl]boronic acid;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide.
What is the SMILES notation for [4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-fluorophenyl]boronic acid;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide?
The canonical SMILES for [4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-fluorophenyl]boronic acid;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide is CCC[C@@H](N(NC(=O)c1ccc(B(O)O)c(F)c1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.CCC[C@@H](N(NC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.
What is the InChIKey of [4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-fluorophenyl]boronic acid;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide?
The InChIKey is VGRGNXUHRRAFRH-JYDNWFKWSA-N. The full InChI is InChI=1S/C30H42BFN2O4.C24H32BFN2O4/c1-11-12-25(28(4,5)6)34(27(36)22-16-19(2)15-20(3)17-22)33-26(35)21-13-14-23(24(32)18-21)31-37-29(7,8)30(9,10)38-31;1-7-8-21(24(4,5)6)28(23(30)18-12-15(2)11-16(3)13-18)27-22(29)17-9-10-19(25(31)32)20(26)14-17/h13-18,25H,11-12H2,1-10H3,(H,33,35);9-14,21,31-32H,7-8H2,1-6H3,(H,27,29)/t25-;21-/m11/s1.
What are the key properties of [4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-fluorophenyl]boronic acid;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide?
[4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-fluorophenyl]boronic acid;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide has a molecular weight of 966.83 g/mol, XLogP of 8.87, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-fluorophenyl]boronic acid;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide is sourced from PubChem (CID 161293548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).