[3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-methylphenyl]boronic acid

C25H35BN2O4 — CID 86282612

IUPAC[3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-methylphenyl]boronic acid
SMILESCCC[C@@H](N(NC(=O)c1cccc(B(O)O)c1C)C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIInChI=1S/C25H35BN2O4/c1-8-10-22(25(5,6)7)28(24(30)19-14-16(2)13-17(3)15-19)27-23(29)20-11-9-12-21(18(20)4)26(31)32/h9,11-15,22,31-32H,8,10H2,1-7H3,(H,27,29)/t22-/m1/s1
InChIKeySNZYXUQSHMVSOG-JOCHJYFZSA-N
MW438.38 g/mol
LogP3.29
Rot. Bonds6

About [3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-methylphenyl]boronic acid

[3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-methylphenyl]boronic acid (PubChem CID 86282612) has the molecular formula C25H35BN2O4 and a molecular weight of 438.38 g/mol. Its IUPAC name is [3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-methylphenyl]boronic acid.

Molecular Properties

Compound Name[3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-methylphenyl]boronic acid
PubChem CID86282612
Molecular FormulaC25H35BN2O4
Molecular Weight438.38 g/mol
Exact Mass438.27
IUPAC Name[3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-methylphenyl]boronic acid
SMILESCCC[C@@H](N(NC(=O)c1cccc(B(O)O)c1C)C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIInChI=1S/C25H35BN2O4/c1-8-10-22(25(5,6)7)28(24(30)19-14-16(2)13-17(3)15-19)27-23(29)20-11-9-12-21(18(20)4)26(31)32/h9,11-15,22,31-32H,8,10H2,1-7H3,(H,27,29)/t22-/m1/s1
InChIKeySNZYXUQSHMVSOG-JOCHJYFZSA-N
XLogP3.29
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]naphthalene-1-carbohydrazide
CID 25143499
N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylhexan-3-yl)-2-ethyl-3-methoxybenzohydrazide
CID 66558029
2,6-dichloro-N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylhexan-3-yl)benzohydrazide
CID 67495537
N'-(3,5-dimethylbenzoyl)-N'-[(3S)-2,2-dimethylhexan-3-yl]-2,6-difluorobenzohydrazide
CID 25143229
N-[(3S)-2,2-dimethylhexan-3-yl]-3,5-dimethoxy-N'-(3-methoxy-2-methylbenzoyl)-4-methylbenzohydrazide
CID 25141514
3-[4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-hydroxy-3-methylphenyl]propylboronic acid
CID 90442184
N'-(3-chlorobenzoyl)-N-[(3R)-2,2-dimethylhexan-3-yl]-3,5-dimethylbenzohydrazide
CID 25143087
N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylhexan-3-yl)thiophene-2-carbohydrazide
CID 74395745
N-[(3S)-2,2-dimethylhexan-3-yl]-3,5-diethyl-N'-(2-methylbenzoyl)benzohydrazide
CID 67498293
N'-(2-chlorobenzoyl)-N-[(3S)-2,2-dimethylhexan-3-yl]-3,5-diethylbenzohydrazide
CID 67499677
N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpentan-3-yl)-2-ethyl-3-methoxybenzohydrazide
CID 66764183
dichloromethane;3,5-dimethylbenzoyl chloride;N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpentan-3-yl)-2,3-dimethylbenzohydrazide;N-(2-ethyl-3,3-dimethylbutyl)-2,3-dimethylbenzamide
CID 158105733

Frequently Asked Questions

What is the IUPAC name of [3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-methylphenyl]boronic acid?
The IUPAC name of [3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-methylphenyl]boronic acid (CID 86282612) is [3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-methylphenyl]boronic acid.
What is the SMILES notation for [3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-methylphenyl]boronic acid?
The canonical SMILES for [3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-methylphenyl]boronic acid is CCC[C@@H](N(NC(=O)c1cccc(B(O)O)c1C)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.
What is the InChIKey of [3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-methylphenyl]boronic acid?
The InChIKey is SNZYXUQSHMVSOG-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H35BN2O4/c1-8-10-22(25(5,6)7)28(24(30)19-14-16(2)13-17(3)15-19)27-23(29)20-11-9-12-21(18(20)4)26(31)32/h9,11-15,22,31-32H,8,10H2,1-7H3,(H,27,29)/t22-/m1/s1.
What are the key properties of [3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-methylphenyl]boronic acid?
[3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-methylphenyl]boronic acid has a molecular weight of 438.38 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-methylphenyl]boronic acid is sourced from PubChem (CID 86282612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).