2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H40N2O4 — CID 90380288

IUPAC2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCNC(=O)Nc1c(C)c(C(OC(C)(C)C)C(=O)O)c(-c2ccc(C)c(C)c2)c(C)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C32H40N2O4/c1-17-11-13-23(15-19(17)3)25-21(5)26(24-14-12-18(2)20(4)16-24)28(34-31(37)33-10)22(6)27(25)29(30(35)36)38-32(7,8)9/h11-16,29H,1-10H3,(H,35,36)(H2,33,34,37)
InChIKeyHFVBTZRUHDONFH-UHFFFAOYSA-N
MW516.68 g/mol
LogP7.56
Rot. Bonds6

About 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90380288) has the molecular formula C32H40N2O4 and a molecular weight of 516.68 g/mol. Its IUPAC name is 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID90380288
Molecular FormulaC32H40N2O4
Molecular Weight516.68 g/mol
Exact Mass516.30
IUPAC Name2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCNC(=O)Nc1c(C)c(C(OC(C)(C)C)C(=O)O)c(-c2ccc(C)c(C)c2)c(C)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C32H40N2O4/c1-17-11-13-23(15-19(17)3)25-21(5)26(24-14-12-18(2)20(4)16-24)28(34-31(37)33-10)22(6)27(25)29(30(35)36)38-32(7,8)9/h11-16,29H,1-10H3,(H,35,36)(H2,33,34,37)
InChIKeyHFVBTZRUHDONFH-UHFFFAOYSA-N
XLogP7.56
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 57.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90380288) is 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CNC(=O)Nc1c(C)c(C(OC(C)(C)C)C(=O)O)c(-c2ccc(C)c(C)c2)c(C)c1-c1ccc(C)c(C)c1.
What is the InChIKey of 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is HFVBTZRUHDONFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O4/c1-17-11-13-23(15-19(17)3)25-21(5)26(24-14-12-18(2)20(4)16-24)28(34-31(37)33-10)22(6)27(25)29(30(35)36)38-32(7,8)9/h11-16,29H,1-10H3,(H,35,36)(H2,33,34,37).
What are the key properties of 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 516.68 g/mol, XLogP of 7.56, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90380288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).