[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate

C20H22Cl2N2O5S — CID 24980200

IUPAC[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)OC(C)C(=O)NCc1ccco1
InChIInChI=1S/C20H22Cl2N2O5S/c1-12(18(25)23-11-14-4-3-8-28-14)29-20(27)17(7-9-30-2)24-19(26)15-6-5-13(21)10-16(15)22/h3-6,8,10,12,17H,7,9,11H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyDAIGPGDNQNVSAN-UHFFFAOYSA-N
MW473.38 g/mol
LogP3.69
Rot. Bonds10

About [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate

[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 24980200) has the molecular formula C20H22Cl2N2O5S and a molecular weight of 473.38 g/mol. Its IUPAC name is [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID24980200
Molecular FormulaC20H22Cl2N2O5S
Molecular Weight473.38 g/mol
Exact Mass472.06
IUPAC Name[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)OC(C)C(=O)NCc1ccco1
InChIInChI=1S/C20H22Cl2N2O5S/c1-12(18(25)23-11-14-4-3-8-28-14)29-20(27)17(7-9-30-2)24-19(26)15-6-5-13(21)10-16(15)22/h3-6,8,10,12,17H,7,9,11H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyDAIGPGDNQNVSAN-UHFFFAOYSA-N
XLogP3.69
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55420256
(1-anilino-1-oxopropan-2-yl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55324537
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 46622207
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55420283
[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-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]butan-2-yl]benzamide
CID 55952543
2,4-dichloro-N-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55344967
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-[1-[2-(methylamino)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 119503436

Frequently Asked Questions

What is the IUPAC name of [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 24980200) is [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)OC(C)C(=O)NCc1ccco1.
What is the InChIKey of [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is DAIGPGDNQNVSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O5S/c1-12(18(25)23-11-14-4-3-8-28-14)29-20(27)17(7-9-30-2)24-19(26)15-6-5-13(21)10-16(15)22/h3-6,8,10,12,17H,7,9,11H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 473.38 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 24980200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).