[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

C22H24Cl2N2O4S — CID 55322430

IUPAC[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)OCC(=O)NC(C)c1ccc(Cl)cc1
InChIInChI=1S/C22H24Cl2N2O4S/c1-14(15-7-9-16(23)10-8-15)25-20(27)13-30-22(29)19(11-12-31-2)26-21(28)17-5-3-4-6-18(17)24/h3-10,14,19H,11-13H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyRXSWBSUXXNTOAJ-UHFFFAOYSA-N
MW483.42 g/mol
LogP4.27
Rot. Bonds10

About [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 55322430) has the molecular formula C22H24Cl2N2O4S and a molecular weight of 483.42 g/mol. Its IUPAC name is [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID55322430
Molecular FormulaC22H24Cl2N2O4S
Molecular Weight483.42 g/mol
Exact Mass482.08
IUPAC Name[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)OCC(=O)NC(C)c1ccc(Cl)cc1
InChIInChI=1S/C22H24Cl2N2O4S/c1-14(15-7-9-16(23)10-8-15)25-20(27)13-30-22(29)19(11-12-31-2)26-21(28)17-5-3-4-6-18(17)24/h3-10,14,19H,11-13H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyRXSWBSUXXNTOAJ-UHFFFAOYSA-N
XLogP4.27
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.42
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 46793403
[2-(methylcarbamoylamino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55322328
[2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 8014028
[2-(methylamino)-2-oxoethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982774
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 46793414
2-phenylethyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55335128
[2-(methylamino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939761
(2-amino-2-oxoethyl) (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939780
hexyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 110191746
2-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]benzamide
CID 8751520
2-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]benzamide
CID 8751519
2-chloro-N-[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]benzamide
CID 9218518

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 55322430) is [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccccc1Cl)C(=O)OCC(=O)NC(C)c1ccc(Cl)cc1.
What is the InChIKey of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is RXSWBSUXXNTOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O4S/c1-14(15-7-9-16(23)10-8-15)25-20(27)13-30-22(29)19(11-12-31-2)26-21(28)17-5-3-4-6-18(17)24/h3-10,14,19H,11-13H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 483.42 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 55322430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).