2-[4-[3-methylpentan-3-yl(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]benzoic acid

C32H40N2O3 — CID 142383536

IUPAC2-[4-[3-methylpentan-3-yl(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]benzoic acid
SMILESCCC(C)(CC)N(CC(C)C)c1ccc(-c2ccccc2C(=O)O)cc1NC(=O)Cc1ccc(C)cc1
InChIInChI=1S/C32H40N2O3/c1-7-32(6,8-2)34(21-22(3)4)29-18-17-25(26-11-9-10-12-27(26)31(36)37)20-28(29)33-30(35)19-24-15-13-23(5)14-16-24/h9-18,20,22H,7-8,19,21H2,1-6H3,(H,33,35)(H,36,37)
InChIKeyRIYGBMZDCMLGOM-UHFFFAOYSA-N
MW500.68 g/mol
LogP7.58
Rot. Bonds11

About 2-[4-[3-methylpentan-3-yl(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]benzoic acid

2-[4-[3-methylpentan-3-yl(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]benzoic acid (PubChem CID 142383536) has the molecular formula C32H40N2O3 and a molecular weight of 500.68 g/mol. Its IUPAC name is 2-[4-[3-methylpentan-3-yl(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[3-methylpentan-3-yl(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]benzoic acid
PubChem CID142383536
Molecular FormulaC32H40N2O3
Molecular Weight500.68 g/mol
Exact Mass500.30
IUPAC Name2-[4-[3-methylpentan-3-yl(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]benzoic acid
SMILESCCC(C)(CC)N(CC(C)C)c1ccc(-c2ccccc2C(=O)O)cc1NC(=O)Cc1ccc(C)cc1
InChIInChI=1S/C32H40N2O3/c1-7-32(6,8-2)34(21-22(3)4)29-18-17-25(26-11-9-10-12-27(26)31(36)37)20-28(29)33-30(35)19-24-15-13-23(5)14-16-24/h9-18,20,22H,7-8,19,21H2,1-6H3,(H,33,35)(H,36,37)
InChIKeyRIYGBMZDCMLGOM-UHFFFAOYSA-N
XLogP7.58
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-[3-methylpentan-3-yl(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-fluoro-2-[3-[[2-(4-methylphenyl)acetyl]amino]-4-[2-methylpropyl(prop-2-ynyl)amino]phenyl]benzoic acid
CID 161057927
2-[4-[cyclobutyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121469257
2-[3-[(2-fluorophenyl)carbamoylamino]-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]benzoic acid
CID 121474570
N-[3-[2-[bis(2-methylpropyl)amino]phenyl]phenyl]-2-(4-methylphenyl)acetamide
CID 174963232
N-[(2S)-butan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]benzamide
CID 100515328
2-[1-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropyl]acetic acid
CID 158975465
2-[4-(2,2-dimethylpentan-3-ylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121469025
2-[4-[bis(2-methylpropyl)amino]-3-[[2-(6-cyano-3-pyridinyl)acetyl]amino]phenyl]-5-chlorobenzoic acid
CID 157274294
N-[2-[cyclopentyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-(4-methylphenyl)acetamide
CID 158702308
N-[2-[benzyl(2-methylpropyl)amino]-5-[2-[(Z)-N'-(tritylamino)carbamimidoyl]phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide
CID 144774057
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[(Z)-[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]sulfanylmethylamino]phenyl]benzoic acid
CID 135172240
2-[3-butyl-5-[[2-(4-methylphenyl)acetyl]amino]-4-phenylmethoxyphenyl]-4-fluorobenzoic acid
CID 159008911

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-methylpentan-3-yl(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]benzoic acid?
The IUPAC name of 2-[4-[3-methylpentan-3-yl(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]benzoic acid (CID 142383536) is 2-[4-[3-methylpentan-3-yl(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[3-methylpentan-3-yl(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[3-methylpentan-3-yl(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]benzoic acid is CCC(C)(CC)N(CC(C)C)c1ccc(-c2ccccc2C(=O)O)cc1NC(=O)Cc1ccc(C)cc1.
What is the InChIKey of 2-[4-[3-methylpentan-3-yl(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]benzoic acid?
The InChIKey is RIYGBMZDCMLGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O3/c1-7-32(6,8-2)34(21-22(3)4)29-18-17-25(26-11-9-10-12-27(26)31(36)37)20-28(29)33-30(35)19-24-15-13-23(5)14-16-24/h9-18,20,22H,7-8,19,21H2,1-6H3,(H,33,35)(H,36,37).
What are the key properties of 2-[4-[3-methylpentan-3-yl(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]benzoic acid?
2-[4-[3-methylpentan-3-yl(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]benzoic acid has a molecular weight of 500.68 g/mol, XLogP of 7.58, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-methylpentan-3-yl(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]benzoic acid is sourced from PubChem (CID 142383536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).