methyl 2-[2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methyl-3-(methylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C32H39BrN2O4 — CID 90377395

About methyl 2-[2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methyl-3-(methylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl 2-[2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methyl-3-(methylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 90377395) has the molecular formula C32H39BrN2O4 and a molecular weight of 595.58 g/mol. Its IUPAC name is methyl 2-[2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methyl-3-(methylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methyl-3-(methylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 90377395
• Molecular Formula: C32H39BrN2O4
• Molecular Weight: 595.58 g/mol
• Exact Mass: 594.21
• IUPAC Name: methyl 2-[2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methyl-3-(methylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CNC(=O)Nc1c(Br)c(C(OC(C)(C)C)C(=O)OC)c(-c2ccc(C)c(C)c2)c(C)c1-c1ccc(C)c(C)c1
• InChI: InChI=1S/C32H39BrN2O4/c1-17-11-13-22(15-19(17)3)24-21(5)25(23-14-12-18(2)20(4)16-23)28(35-31(37)34-9)27(33)26(24)29(30(36)38-10)39-32(6,7)8/h11-16,29H,1-10H3,(H2,34,35,37)
• InChIKey: NKBABFKBLGGIBV-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.58
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methyl-3-(methylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of methyl 2-[2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methyl-3-(methylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 90377395) is methyl 2-[2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methyl-3-(methylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for methyl 2-[2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methyl-3-(methylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for methyl 2-[2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methyl-3-(methylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is CNC(=O)Nc1c(Br)c(C(OC(C)(C)C)C(=O)OC)c(-c2ccc(C)c(C)c2)c(C)c1-c1ccc(C)c(C)c1.

What is the InChIKey of methyl 2-[2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methyl-3-(methylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is NKBABFKBLGGIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39BrN2O4/c1-17-11-13-22(15-19(17)3)24-21(5)25(23-14-12-18(2)20(4)16-23)28(35-31(37)34-9)27(33)26(24)29(30(36)38-10)39-32(6,7)8/h11-16,29H,1-10H3,(H2,34,35,37).

What are the key properties of methyl 2-[2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methyl-3-(methylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

methyl 2-[2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methyl-3-(methylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 595.58 g/mol, XLogP of 8.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methyl-3-(methylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 90377395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).