methyl 4-[[[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]methyl]benzoate

C22H26N2O4 — CID 46559699

IUPACmethyl 4-[[[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C(NC(=O)c2ccccc2C)C(C)C)cc1
InChIInChI=1S/C22H26N2O4/c1-14(2)19(24-20(25)18-8-6-5-7-15(18)3)21(26)23-13-16-9-11-17(12-10-16)22(27)28-4/h5-12,14,19H,13H2,1-4H3,(H,23,26)(H,24,25)
InChIKeyQDPQRVVCMSGLMQ-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.85
Rot. Bonds7

About methyl 4-[[[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]methyl]benzoate

methyl 4-[[[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]methyl]benzoate (PubChem CID 46559699) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl 4-[[[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]methyl]benzoate
PubChem CID46559699
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namemethyl 4-[[[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C(NC(=O)c2ccccc2C)C(C)C)cc1
InChIInChI=1S/C22H26N2O4/c1-14(2)19(24-20(25)18-8-6-5-7-15(18)3)21(26)23-13-16-9-11-17(12-10-16)22(27)28-4/h5-12,14,19H,13H2,1-4H3,(H,23,26)(H,24,25)
InChIKeyQDPQRVVCMSGLMQ-UHFFFAOYSA-N
XLogP2.85
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]methyl]benzoate 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

N-[1-[[4-(dimethylcarbamoyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 134039160
N-[1-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 46494312
methyl 4-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]oxymethyl]benzoate
CID 8848612
methyl 4-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]methyl]benzoate
CID 9112842
methyl 4-methyl-3-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoate
CID 9378144
2-methyl-N-[3-methyl-1-[(3-methylphenyl)methylamino]-1-oxobutan-2-yl]benzamide
CID 134003542
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8848727
N-[1-[2-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 84952247
methyl 4-[[[2-(2-methylphenyl)acetyl]amino]methyl]benzoate
CID 18189793
4-methoxy-N-[1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51159134
N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-2-bromobenzamide
CID 17391425
N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 18774967

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]methyl]benzoate (CID 46559699) is methyl 4-[[[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)C(NC(=O)c2ccccc2C)C(C)C)cc1.
What is the InChIKey of methyl 4-[[[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]methyl]benzoate?
The InChIKey is QDPQRVVCMSGLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-14(2)19(24-20(25)18-8-6-5-7-15(18)3)21(26)23-13-16-9-11-17(12-10-16)22(27)28-4/h5-12,14,19H,13H2,1-4H3,(H,23,26)(H,24,25).
What are the key properties of methyl 4-[[[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]methyl]benzoate?
methyl 4-[[[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]methyl]benzoate has a molecular weight of 382.46 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]methyl]benzoate is sourced from PubChem (CID 46559699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).