3-[4-[[2-[3-(methyldisulfanyl)-2,4-dioxopentoxy]acetyl]amino]phenyl]-N-(3-oxopentyl)propanamide

C22H30N2O6S2 — CID 160905008

IUPAC3-[4-[[2-[3-(methyldisulfanyl)-2,4-dioxopentoxy]acetyl]amino]phenyl]-N-(3-oxopentyl)propanamide
SMILESCCC(=O)CCNC(=O)CCc1ccc(NC(=O)COCC(=O)C(SSC)C(C)=O)cc1
InChIInChI=1S/C22H30N2O6S2/c1-4-18(26)11-12-23-20(28)10-7-16-5-8-17(9-6-16)24-21(29)14-30-13-19(27)22(15(2)25)32-31-3/h5-6,8-9,22H,4,7,10-14H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyJMXOIPCIJXXKEL-UHFFFAOYSA-N
MW482.62 g/mol
LogP2.60
Rot. Bonds16

About 3-[4-[[2-[3-(methyldisulfanyl)-2,4-dioxopentoxy]acetyl]amino]phenyl]-N-(3-oxopentyl)propanamide

3-[4-[[2-[3-(methyldisulfanyl)-2,4-dioxopentoxy]acetyl]amino]phenyl]-N-(3-oxopentyl)propanamide (PubChem CID 160905008) has the molecular formula C22H30N2O6S2 and a molecular weight of 482.62 g/mol. Its IUPAC name is 3-[4-[[2-[3-(methyldisulfanyl)-2,4-dioxopentoxy]acetyl]amino]phenyl]-N-(3-oxopentyl)propanamide.

Molecular Properties

Compound Name3-[4-[[2-[3-(methyldisulfanyl)-2,4-dioxopentoxy]acetyl]amino]phenyl]-N-(3-oxopentyl)propanamide
PubChem CID160905008
Molecular FormulaC22H30N2O6S2
Molecular Weight482.62 g/mol
Exact Mass482.15
IUPAC Name3-[4-[[2-[3-(methyldisulfanyl)-2,4-dioxopentoxy]acetyl]amino]phenyl]-N-(3-oxopentyl)propanamide
SMILESCCC(=O)CCNC(=O)CCc1ccc(NC(=O)COCC(=O)C(SSC)C(C)=O)cc1
InChIInChI=1S/C22H30N2O6S2/c1-4-18(26)11-12-23-20(28)10-7-16-5-8-17(9-6-16)24-21(29)14-30-13-19(27)22(15(2)25)32-31-3/h5-6,8-9,22H,4,7,10-14H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyJMXOIPCIJXXKEL-UHFFFAOYSA-N
XLogP2.60
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 3-[4-[[2-[3-(methyldisulfanyl)-2,4-dioxopentoxy]acetyl]amino]phenyl]-N-(3-oxopentyl)propanamide with MolForge

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Related Compounds

3-[4-[[2-[3-[[amino(deuterio)methyl]disulfanyl]-3-fluoro-2-oxopropoxy]acetyl]amino]phenyl]-N-(3-oxopentyl)propanamide;ethanone;methanidylphosphane;2-methyl-2-(methylamino)propanamide;vanadium(2+)
CID 157425178
3-[4-[[2-(2-cyclopentyl-2-oxoethoxy)acetyl]amino]phenyl]-N-[3-(2-ethylcyclohexyl)-3-oxopropyl]propanamide
CID 123879628
N-(3-cyclopentyl-3-oxopropyl)-3-[4-[[2-[2-oxo-2-(phosphanylamino)ethoxy]acetyl]amino]phenyl]propanamide
CID 163779995
CID 161252204
CID 161252204
N-butyl-2-[2-(4-methylanilino)-2-oxoethoxy]acetamide
CID 4694962
N-butyl-2-methoxyacetamide;N-[2-oxo-2-(pentylamino)ethyl]-3-[4-(propanoylamino)phenyl]propanamide
CID 161341478
2-[[2-[2-(2-hydroxyethylamino)-2-oxoethoxy]acetyl]amino]-N-[4-(hydroxymethyl)phenyl]acetamide
CID 171795110
2-(2-methoxyethoxy)-N-(4-propylphenyl)acetamide
CID 103606707
N-[3-(4-bromoanilino)-3-oxopropyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 55951072
N-[3-(4-cyclopentylbutylamino)-3-oxopropyl]-3-[4-[[2-[2-[3-(3-methylphenyl)propylamino]-2-oxoethoxy]acetyl]amino]phenyl]propanamide
CID 123942323
N-[4-(4-methylphenyl)butyl]-2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetamide
CID 123319122
N,3-bis(4-methylphenyl)propanamide
CID 19220434

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[3-(methyldisulfanyl)-2,4-dioxopentoxy]acetyl]amino]phenyl]-N-(3-oxopentyl)propanamide?
The IUPAC name of 3-[4-[[2-[3-(methyldisulfanyl)-2,4-dioxopentoxy]acetyl]amino]phenyl]-N-(3-oxopentyl)propanamide (CID 160905008) is 3-[4-[[2-[3-(methyldisulfanyl)-2,4-dioxopentoxy]acetyl]amino]phenyl]-N-(3-oxopentyl)propanamide.
What is the SMILES notation for 3-[4-[[2-[3-(methyldisulfanyl)-2,4-dioxopentoxy]acetyl]amino]phenyl]-N-(3-oxopentyl)propanamide?
The canonical SMILES for 3-[4-[[2-[3-(methyldisulfanyl)-2,4-dioxopentoxy]acetyl]amino]phenyl]-N-(3-oxopentyl)propanamide is CCC(=O)CCNC(=O)CCc1ccc(NC(=O)COCC(=O)C(SSC)C(C)=O)cc1.
What is the InChIKey of 3-[4-[[2-[3-(methyldisulfanyl)-2,4-dioxopentoxy]acetyl]amino]phenyl]-N-(3-oxopentyl)propanamide?
The InChIKey is JMXOIPCIJXXKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O6S2/c1-4-18(26)11-12-23-20(28)10-7-16-5-8-17(9-6-16)24-21(29)14-30-13-19(27)22(15(2)25)32-31-3/h5-6,8-9,22H,4,7,10-14H2,1-3H3,(H,23,28)(H,24,29).
What are the key properties of 3-[4-[[2-[3-(methyldisulfanyl)-2,4-dioxopentoxy]acetyl]amino]phenyl]-N-(3-oxopentyl)propanamide?
3-[4-[[2-[3-(methyldisulfanyl)-2,4-dioxopentoxy]acetyl]amino]phenyl]-N-(3-oxopentyl)propanamide has a molecular weight of 482.62 g/mol, XLogP of 2.60, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[3-(methyldisulfanyl)-2,4-dioxopentoxy]acetyl]amino]phenyl]-N-(3-oxopentyl)propanamide is sourced from PubChem (CID 160905008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).