[3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-6-(ethoxymethyl)-2-fluorophenyl]boronic acid

C26H36BFN2O5 — CID 86282479

IUPAC[3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-6-(ethoxymethyl)-2-fluorophenyl]boronic acid
SMILESCCOCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)[C@H](CC)C(C)(C)C)c(F)c1B(O)O
InChIInChI=1S/C26H36BFN2O5/c1-8-21(26(5,6)7)30(25(32)19-13-16(3)12-17(4)14-19)29-24(31)20-11-10-18(15-35-9-2)22(23(20)28)27(33)34/h10-14,21,33-34H,8-9,15H2,1-7H3,(H,29,31)/t21-/m1/s1
InChIKeyIFULGRSCCDESIS-OAQYLSRUSA-N
MW486.39 g/mol
LogP3.27
Rot. Bonds8

About [3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-6-(ethoxymethyl)-2-fluorophenyl]boronic acid

[3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-6-(ethoxymethyl)-2-fluorophenyl]boronic acid (PubChem CID 86282479) has the molecular formula C26H36BFN2O5 and a molecular weight of 486.39 g/mol. Its IUPAC name is [3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-6-(ethoxymethyl)-2-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-6-(ethoxymethyl)-2-fluorophenyl]boronic acid
PubChem CID86282479
Molecular FormulaC26H36BFN2O5
Molecular Weight486.39 g/mol
Exact Mass486.27
IUPAC Name[3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-6-(ethoxymethyl)-2-fluorophenyl]boronic acid
SMILESCCOCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)[C@H](CC)C(C)(C)C)c(F)c1B(O)O
InChIInChI=1S/C26H36BFN2O5/c1-8-21(26(5,6)7)30(25(32)19-13-16(3)12-17(4)14-19)29-24(31)20-11-10-18(15-35-9-2)22(23(20)28)27(33)34/h10-14,21,33-34H,8-9,15H2,1-7H3,(H,29,31)/t21-/m1/s1
InChIKeyIFULGRSCCDESIS-OAQYLSRUSA-N
XLogP3.27
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.39
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of [3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-6-(ethoxymethyl)-2-fluorophenyl]boronic acid?
The IUPAC name of [3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-6-(ethoxymethyl)-2-fluorophenyl]boronic acid (CID 86282479) is [3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-6-(ethoxymethyl)-2-fluorophenyl]boronic acid.
What is the SMILES notation for [3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-6-(ethoxymethyl)-2-fluorophenyl]boronic acid?
The canonical SMILES for [3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-6-(ethoxymethyl)-2-fluorophenyl]boronic acid is CCOCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)[C@H](CC)C(C)(C)C)c(F)c1B(O)O.
What is the InChIKey of [3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-6-(ethoxymethyl)-2-fluorophenyl]boronic acid?
The InChIKey is IFULGRSCCDESIS-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H36BFN2O5/c1-8-21(26(5,6)7)30(25(32)19-13-16(3)12-17(4)14-19)29-24(31)20-11-10-18(15-35-9-2)22(23(20)28)27(33)34/h10-14,21,33-34H,8-9,15H2,1-7H3,(H,29,31)/t21-/m1/s1.
What are the key properties of [3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-6-(ethoxymethyl)-2-fluorophenyl]boronic acid?
[3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-6-(ethoxymethyl)-2-fluorophenyl]boronic acid has a molecular weight of 486.39 g/mol, XLogP of 3.27, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-6-(ethoxymethyl)-2-fluorophenyl]boronic acid is sourced from PubChem (CID 86282479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).