2-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid

C18H33NO7S2 — CID 165344082

IUPAC2-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOCCOCCOCCNC(=O)CCCCC1CCSS1
InChIInChI=1S/C18H33NO7S2/c20-17(4-2-1-3-16-5-14-27-28-16)19-6-7-23-8-9-24-10-11-25-12-13-26-15-18(21)22/h16H,1-15H2,(H,19,20)(H,21,22)
InChIKeyIBRWIGPVHOMUJD-UHFFFAOYSA-N
MW439.60 g/mol
LogP1.97
Rot. Bonds19

About 2-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid

2-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 165344082) has the molecular formula C18H33NO7S2 and a molecular weight of 439.60 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
PubChem CID165344082
Molecular FormulaC18H33NO7S2
Molecular Weight439.60 g/mol
Exact Mass439.17
IUPAC Name2-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOCCOCCOCCNC(=O)CCCCC1CCSS1
InChIInChI=1S/C18H33NO7S2/c20-17(4-2-1-3-16-5-14-27-28-16)19-6-7-23-8-9-24-10-11-25-12-13-26-15-18(21)22/h16H,1-15H2,(H,19,20)(H,21,22)
InChIKeyIBRWIGPVHOMUJD-UHFFFAOYSA-N
XLogP1.97
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 77078205
2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethylcarbamic acid
CID 154463574
5-(dithiolan-3-yl)-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]pentanamide
CID 91757887
5-[(3R)-dithiolan-3-yl]-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 99737286
N-[2-(2-aminoethoxy)ethyl]-5-(dithiolan-3-yl)pentanamide
CID 118421599
N-[2-(2-azidoethoxy)ethyl]-5-(dithiolan-3-yl)pentanamide
CID 138655599
5-[(3S)-dithiolan-3-yl]-N-(3-hydroxypropyl)pentanamide
CID 96544742
5-(dithiolan-3-yl)-N-[2-[(2-hydroxyacetyl)amino]ethyl]pentanamide
CID 87772162
2-[2-[[4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]-4-oxobutanoyl]amino]ethoxy]ethyl 7-(2-hydroxyethoxy)-4-oxoheptanoate
CID 160697150
(3S)-N-[2-(2-aminoethoxy)ethyl]-3,7-bis[5-(dithiolan-3-yl)pentanoylamino]-4-oxoheptanamide
CID 161304844
N-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethyl]-5-[(3R)-dithiolan-3-yl]pentanamide
CID 156598803
4-[2-[2-[[(3S)-7-[5-(dithiolan-3-yl)pentanoylamino]-4-oxo-3-[5-(thiolan-2-yl)pentanoylamino]heptanoyl]amino]ethoxy]ethylamino]-4-oxobutanoic acid
CID 158525602

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid (CID 165344082) is 2-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid is O=C(O)COCCOCCOCCOCCNC(=O)CCCCC1CCSS1.
What is the InChIKey of 2-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid?
The InChIKey is IBRWIGPVHOMUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO7S2/c20-17(4-2-1-3-16-5-14-27-28-16)19-6-7-23-8-9-24-10-11-25-12-13-26-15-18(21)22/h16H,1-15H2,(H,19,20)(H,21,22).
What are the key properties of 2-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid?
2-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 439.60 g/mol, XLogP of 1.97, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 165344082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).