[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]-4-methylsulfanylbutanoate

C23H23BrN2O7S — CID 167756782

IUPAC[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(Br)cc1)C(=O)OCC(=O)Nc1cc2c(cc1C(C)=O)OCO2
InChIInChI=1S/C23H23BrN2O7S/c1-13(27)16-9-19-20(33-12-32-19)10-18(16)25-21(28)11-31-23(30)17(7-8-34-2)26-22(29)14-3-5-15(24)6-4-14/h3-6,9-10,17H,7-8,11-12H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyUWGJKBMPRVTEMI-UHFFFAOYSA-N
MW551.42 g/mol
LogP3.41
Rot. Bonds10

About [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]-4-methylsulfanylbutanoate

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 167756782) has the molecular formula C23H23BrN2O7S and a molecular weight of 551.42 g/mol. Its IUPAC name is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID167756782
Molecular FormulaC23H23BrN2O7S
Molecular Weight551.42 g/mol
Exact Mass550.04
IUPAC Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(Br)cc1)C(=O)OCC(=O)Nc1cc2c(cc1C(C)=O)OCO2
InChIInChI=1S/C23H23BrN2O7S/c1-13(27)16-9-19-20(33-12-32-19)10-18(16)25-21(28)11-31-23(30)17(7-8-34-2)26-22(29)14-3-5-15(24)6-4-14/h3-6,9-10,17H,7-8,11-12H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyUWGJKBMPRVTEMI-UHFFFAOYSA-N
XLogP3.41
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.42
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 40882862
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-phenylbenzoate
CID 40695914
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 3671251
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7506095
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834337
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 2097452
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3,4-difluorobenzoate
CID 18194520
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8580192
[2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 7191259
[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 2098198
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 41114917
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655879

Frequently Asked Questions

What is the IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]-4-methylsulfanylbutanoate (CID 167756782) is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccc(Br)cc1)C(=O)OCC(=O)Nc1cc2c(cc1C(C)=O)OCO2.
What is the InChIKey of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is UWGJKBMPRVTEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O7S/c1-13(27)16-9-19-20(33-12-32-19)10-18(16)25-21(28)11-31-23(30)17(7-8-34-2)26-22(29)14-3-5-15(24)6-4-14/h3-6,9-10,17H,7-8,11-12H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]-4-methylsulfanylbutanoate?
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 551.42 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 167756782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).