methyl 6-[5-(dithiolan-3-yl)pentylamino]-2-(2-hydroxyanilino)hexanoate

C21H34N2O3S2 — CID 87273767

IUPACmethyl 6-[5-(dithiolan-3-yl)pentylamino]-2-(2-hydroxyanilino)hexanoate
SMILESCOC(=O)C(CCCCNCCCCCC1CCSS1)Nc1ccccc1O
InChIInChI=1S/C21H34N2O3S2/c1-26-21(25)19(23-18-10-4-5-12-20(18)24)11-6-8-15-22-14-7-2-3-9-17-13-16-27-28-17/h4-5,10,12,17,19,22-24H,2-3,6-9,11,13-16H2,1H3
InChIKeyWHKJPIQIUMOITE-UHFFFAOYSA-N
MW426.65 g/mol
LogP4.82
Rot. Bonds14

About methyl 6-[5-(dithiolan-3-yl)pentylamino]-2-(2-hydroxyanilino)hexanoate

methyl 6-[5-(dithiolan-3-yl)pentylamino]-2-(2-hydroxyanilino)hexanoate (PubChem CID 87273767) has the molecular formula C21H34N2O3S2 and a molecular weight of 426.65 g/mol. Its IUPAC name is methyl 6-[5-(dithiolan-3-yl)pentylamino]-2-(2-hydroxyanilino)hexanoate.

Molecular Properties

Compound Namemethyl 6-[5-(dithiolan-3-yl)pentylamino]-2-(2-hydroxyanilino)hexanoate
PubChem CID87273767
Molecular FormulaC21H34N2O3S2
Molecular Weight426.65 g/mol
Exact Mass426.20
IUPAC Namemethyl 6-[5-(dithiolan-3-yl)pentylamino]-2-(2-hydroxyanilino)hexanoate
SMILESCOC(=O)C(CCCCNCCCCCC1CCSS1)Nc1ccccc1O
InChIInChI=1S/C21H34N2O3S2/c1-26-21(25)19(23-18-10-4-5-12-20(18)24)11-6-8-15-22-14-7-2-3-9-17-13-16-27-28-17/h4-5,10,12,17,19,22-24H,2-3,6-9,11,13-16H2,1H3
InChIKeyWHKJPIQIUMOITE-UHFFFAOYSA-N
XLogP4.82
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.65
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[5-(dithiolan-3-yl)pentylamino]-2-(2-hydroxyanilino)hexanoate?
The IUPAC name of methyl 6-[5-(dithiolan-3-yl)pentylamino]-2-(2-hydroxyanilino)hexanoate (CID 87273767) is methyl 6-[5-(dithiolan-3-yl)pentylamino]-2-(2-hydroxyanilino)hexanoate.
What is the SMILES notation for methyl 6-[5-(dithiolan-3-yl)pentylamino]-2-(2-hydroxyanilino)hexanoate?
The canonical SMILES for methyl 6-[5-(dithiolan-3-yl)pentylamino]-2-(2-hydroxyanilino)hexanoate is COC(=O)C(CCCCNCCCCCC1CCSS1)Nc1ccccc1O.
What is the InChIKey of methyl 6-[5-(dithiolan-3-yl)pentylamino]-2-(2-hydroxyanilino)hexanoate?
The InChIKey is WHKJPIQIUMOITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O3S2/c1-26-21(25)19(23-18-10-4-5-12-20(18)24)11-6-8-15-22-14-7-2-3-9-17-13-16-27-28-17/h4-5,10,12,17,19,22-24H,2-3,6-9,11,13-16H2,1H3.
What are the key properties of methyl 6-[5-(dithiolan-3-yl)pentylamino]-2-(2-hydroxyanilino)hexanoate?
methyl 6-[5-(dithiolan-3-yl)pentylamino]-2-(2-hydroxyanilino)hexanoate has a molecular weight of 426.65 g/mol, XLogP of 4.82, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[5-(dithiolan-3-yl)pentylamino]-2-(2-hydroxyanilino)hexanoate is sourced from PubChem (CID 87273767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).