3-[2-(difluoromethoxy)-4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-3-methylphenyl]propylboronic acid

C29H41BF2N2O5 — CID 86281130

IUPAC3-[2-(difluoromethoxy)-4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-3-methylphenyl]propylboronic acid
SMILESCCC[C@@H](N(NC(=O)c1ccc(CCCB(O)O)c(OC(F)F)c1C)C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIInChI=1S/C29H41BF2N2O5/c1-8-10-24(29(5,6)7)34(27(36)22-16-18(2)15-19(3)17-22)33-26(35)23-13-12-21(11-9-14-30(37)38)25(20(23)4)39-28(31)32/h12-13,15-17,24,28,37-38H,8-11,14H2,1-7H3,(H,33,35)/t24-/m1/s1
InChIKeyGGBYPUNSYYTOMM-XMMPIXPASA-N
MW546.46 g/mol
LogP5.62
Rot. Bonds11

About 3-[2-(difluoromethoxy)-4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-3-methylphenyl]propylboronic acid

3-[2-(difluoromethoxy)-4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-3-methylphenyl]propylboronic acid (PubChem CID 86281130) has the molecular formula C29H41BF2N2O5 and a molecular weight of 546.46 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)-4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-3-methylphenyl]propylboronic acid.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)-4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-3-methylphenyl]propylboronic acid
PubChem CID86281130
Molecular FormulaC29H41BF2N2O5
Molecular Weight546.46 g/mol
Exact Mass546.31
IUPAC Name3-[2-(difluoromethoxy)-4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-3-methylphenyl]propylboronic acid
SMILESCCC[C@@H](N(NC(=O)c1ccc(CCCB(O)O)c(OC(F)F)c1C)C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIInChI=1S/C29H41BF2N2O5/c1-8-10-24(29(5,6)7)34(27(36)22-16-18(2)15-19(3)17-22)33-26(35)23-13-12-21(11-9-14-30(37)38)25(20(23)4)39-28(31)32/h12-13,15-17,24,28,37-38H,8-11,14H2,1-7H3,(H,33,35)/t24-/m1/s1
InChIKeyGGBYPUNSYYTOMM-XMMPIXPASA-N
XLogP5.62
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.46
LogP ≤ 55.62
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-[2-(difluoromethoxy)-4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-3-methylphenyl]propylboronic acid?
The IUPAC name of 3-[2-(difluoromethoxy)-4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-3-methylphenyl]propylboronic acid (CID 86281130) is 3-[2-(difluoromethoxy)-4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-3-methylphenyl]propylboronic acid.
What is the SMILES notation for 3-[2-(difluoromethoxy)-4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-3-methylphenyl]propylboronic acid?
The canonical SMILES for 3-[2-(difluoromethoxy)-4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-3-methylphenyl]propylboronic acid is CCC[C@@H](N(NC(=O)c1ccc(CCCB(O)O)c(OC(F)F)c1C)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.
What is the InChIKey of 3-[2-(difluoromethoxy)-4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-3-methylphenyl]propylboronic acid?
The InChIKey is GGBYPUNSYYTOMM-XMMPIXPASA-N. The full InChI is InChI=1S/C29H41BF2N2O5/c1-8-10-24(29(5,6)7)34(27(36)22-16-18(2)15-19(3)17-22)33-26(35)23-13-12-21(11-9-14-30(37)38)25(20(23)4)39-28(31)32/h12-13,15-17,24,28,37-38H,8-11,14H2,1-7H3,(H,33,35)/t24-/m1/s1.
What are the key properties of 3-[2-(difluoromethoxy)-4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-3-methylphenyl]propylboronic acid?
3-[2-(difluoromethoxy)-4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-3-methylphenyl]propylboronic acid has a molecular weight of 546.46 g/mol, XLogP of 5.62, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)-4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-3-methylphenyl]propylboronic acid is sourced from PubChem (CID 86281130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).