3-[5-(dithiolan-3-yl)pentanoylamino]propyl 2-(3,4-dimethoxyphenyl)acetate

C21H31NO5S2 — CID 162655679

IUPAC3-[5-(dithiolan-3-yl)pentanoylamino]propyl 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCCCNC(=O)CCCCC2CCSS2)cc1OC
InChIInChI=1S/C21H31NO5S2/c1-25-18-9-8-16(14-19(18)26-2)15-21(24)27-12-5-11-22-20(23)7-4-3-6-17-10-13-28-29-17/h8-9,14,17H,3-7,10-13,15H2,1-2H3,(H,22,23)
InChIKeyKFWQEZIXVOHQDR-UHFFFAOYSA-N
MW441.62 g/mol
LogP4.01
Rot. Bonds13

About 3-[5-(dithiolan-3-yl)pentanoylamino]propyl 2-(3,4-dimethoxyphenyl)acetate

3-[5-(dithiolan-3-yl)pentanoylamino]propyl 2-(3,4-dimethoxyphenyl)acetate (PubChem CID 162655679) has the molecular formula C21H31NO5S2 and a molecular weight of 441.62 g/mol. Its IUPAC name is 3-[5-(dithiolan-3-yl)pentanoylamino]propyl 2-(3,4-dimethoxyphenyl)acetate.

Molecular Properties

Compound Name3-[5-(dithiolan-3-yl)pentanoylamino]propyl 2-(3,4-dimethoxyphenyl)acetate
PubChem CID162655679
Molecular FormulaC21H31NO5S2
Molecular Weight441.62 g/mol
Exact Mass441.16
IUPAC Name3-[5-(dithiolan-3-yl)pentanoylamino]propyl 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCCCNC(=O)CCCCC2CCSS2)cc1OC
InChIInChI=1S/C21H31NO5S2/c1-25-18-9-8-16(14-19(18)26-2)15-21(24)27-12-5-11-22-20(23)7-4-3-6-17-10-13-28-29-17/h8-9,14,17H,3-7,10-13,15H2,1-2H3,(H,22,23)
InChIKeyKFWQEZIXVOHQDR-UHFFFAOYSA-N
XLogP4.01
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(dithiolan-3-yl)pentanoylamino]propyl 2-(3,4-dimethoxyphenyl)acetate?
The IUPAC name of 3-[5-(dithiolan-3-yl)pentanoylamino]propyl 2-(3,4-dimethoxyphenyl)acetate (CID 162655679) is 3-[5-(dithiolan-3-yl)pentanoylamino]propyl 2-(3,4-dimethoxyphenyl)acetate.
What is the SMILES notation for 3-[5-(dithiolan-3-yl)pentanoylamino]propyl 2-(3,4-dimethoxyphenyl)acetate?
The canonical SMILES for 3-[5-(dithiolan-3-yl)pentanoylamino]propyl 2-(3,4-dimethoxyphenyl)acetate is COc1ccc(CC(=O)OCCCNC(=O)CCCCC2CCSS2)cc1OC.
What is the InChIKey of 3-[5-(dithiolan-3-yl)pentanoylamino]propyl 2-(3,4-dimethoxyphenyl)acetate?
The InChIKey is KFWQEZIXVOHQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO5S2/c1-25-18-9-8-16(14-19(18)26-2)15-21(24)27-12-5-11-22-20(23)7-4-3-6-17-10-13-28-29-17/h8-9,14,17H,3-7,10-13,15H2,1-2H3,(H,22,23).
What are the key properties of 3-[5-(dithiolan-3-yl)pentanoylamino]propyl 2-(3,4-dimethoxyphenyl)acetate?
3-[5-(dithiolan-3-yl)pentanoylamino]propyl 2-(3,4-dimethoxyphenyl)acetate has a molecular weight of 441.62 g/mol, XLogP of 4.01, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(dithiolan-3-yl)pentanoylamino]propyl 2-(3,4-dimethoxyphenyl)acetate is sourced from PubChem (CID 162655679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).