2-[[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethylamino]ethyl 5-(dithiolan-3-yl)pentanoate

C23H35NO3S2 — CID 58066808

IUPAC2-[[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethylamino]ethyl 5-(dithiolan-3-yl)pentanoate
SMILESCCN(CCOC(=O)CCCCC1CCSS1)CC(=O)Cc1c(C)cccc1C
InChIInChI=1S/C23H35NO3S2/c1-4-24(17-20(25)16-22-18(2)8-7-9-19(22)3)13-14-27-23(26)11-6-5-10-21-12-15-28-29-21/h7-9,21H,4-6,10-17H2,1-3H3
InChIKeyUERFJLABTOYECN-UHFFFAOYSA-N
MW437.67 g/mol
LogP4.99
Rot. Bonds13

About 2-[[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethylamino]ethyl 5-(dithiolan-3-yl)pentanoate

2-[[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethylamino]ethyl 5-(dithiolan-3-yl)pentanoate (PubChem CID 58066808) has the molecular formula C23H35NO3S2 and a molecular weight of 437.67 g/mol. Its IUPAC name is 2-[[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethylamino]ethyl 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

Compound Name2-[[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethylamino]ethyl 5-(dithiolan-3-yl)pentanoate
PubChem CID58066808
Molecular FormulaC23H35NO3S2
Molecular Weight437.67 g/mol
Exact Mass437.21
IUPAC Name2-[[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethylamino]ethyl 5-(dithiolan-3-yl)pentanoate
SMILESCCN(CCOC(=O)CCCCC1CCSS1)CC(=O)Cc1c(C)cccc1C
InChIInChI=1S/C23H35NO3S2/c1-4-24(17-20(25)16-22-18(2)8-7-9-19(22)3)13-14-27-23(26)11-6-5-10-21-12-15-28-29-21/h7-9,21H,4-6,10-17H2,1-3H3
InChIKeyUERFJLABTOYECN-UHFFFAOYSA-N
XLogP4.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.67
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethylamino]ethyl 5-(dithiolan-3-yl)pentanoate?
The IUPAC name of 2-[[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethylamino]ethyl 5-(dithiolan-3-yl)pentanoate (CID 58066808) is 2-[[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethylamino]ethyl 5-(dithiolan-3-yl)pentanoate.
What is the SMILES notation for 2-[[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethylamino]ethyl 5-(dithiolan-3-yl)pentanoate?
The canonical SMILES for 2-[[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethylamino]ethyl 5-(dithiolan-3-yl)pentanoate is CCN(CCOC(=O)CCCCC1CCSS1)CC(=O)Cc1c(C)cccc1C.
What is the InChIKey of 2-[[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethylamino]ethyl 5-(dithiolan-3-yl)pentanoate?
The InChIKey is UERFJLABTOYECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO3S2/c1-4-24(17-20(25)16-22-18(2)8-7-9-19(22)3)13-14-27-23(26)11-6-5-10-21-12-15-28-29-21/h7-9,21H,4-6,10-17H2,1-3H3.
What are the key properties of 2-[[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethylamino]ethyl 5-(dithiolan-3-yl)pentanoate?
2-[[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethylamino]ethyl 5-(dithiolan-3-yl)pentanoate has a molecular weight of 437.67 g/mol, XLogP of 4.99, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethylamino]ethyl 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 58066808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).