[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate

C23H26Cl2N2O4S — CID 55420256

IUPAC[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)OC(C)C(=O)NCc1ccc(C)cc1
InChIInChI=1S/C23H26Cl2N2O4S/c1-14-4-6-16(7-5-14)13-26-21(28)15(2)31-23(30)20(10-11-32-3)27-22(29)18-9-8-17(24)12-19(18)25/h4-9,12,15,20H,10-11,13H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyCELQSPRXTGJELD-UHFFFAOYSA-N
MW497.44 g/mol
LogP4.40
Rot. Bonds10

About [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate

[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 55420256) has the molecular formula C23H26Cl2N2O4S and a molecular weight of 497.44 g/mol. Its IUPAC name is [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID55420256
Molecular FormulaC23H26Cl2N2O4S
Molecular Weight497.44 g/mol
Exact Mass496.10
IUPAC Name[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)OC(C)C(=O)NCc1ccc(C)cc1
InChIInChI=1S/C23H26Cl2N2O4S/c1-14-4-6-16(7-5-14)13-26-21(28)15(2)31-23(30)20(10-11-32-3)27-22(29)18-9-8-17(24)12-19(18)25/h4-9,12,15,20H,10-11,13H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyCELQSPRXTGJELD-UHFFFAOYSA-N
XLogP4.40
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.44
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate 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

[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 24980200
(1-anilino-1-oxopropan-2-yl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55324537
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55420283
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 46622207
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 16543403
2,4-dichloro-N-[1-(methoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51279322
2,4-dichloro-N-[4-methylsulfanyl-1-[(5-methylthiophen-2-yl)methylamino]-1-oxobutan-2-yl]benzamide
CID 55869386
cyanomethyl (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982784
[2-(methylamino)-2-oxoethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982774
2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]butan-2-yl]benzamide
CID 55952543
2,4-dichloro-N-[1-[2-(methylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 119503436
(3,3-dimethyl-2-oxobutyl) (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982790

Frequently Asked Questions

What is the IUPAC name of [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 55420256) is [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)OC(C)C(=O)NCc1ccc(C)cc1.
What is the InChIKey of [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is CELQSPRXTGJELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O4S/c1-14-4-6-16(7-5-14)13-26-21(28)15(2)31-23(30)20(10-11-32-3)27-22(29)18-9-8-17(24)12-19(18)25/h4-9,12,15,20H,10-11,13H2,1-3H3,(H,26,28)(H,27,29).
What are the key properties of [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 497.44 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 55420256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).