N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-3,4,5-trihydroxybenzamide

C17H24N2O5S2 — CID 123566723

IUPACN-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-3,4,5-trihydroxybenzamide
SMILESO=C(CCCCC1CCSS1)NCCNC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C17H24N2O5S2/c20-13-9-11(10-14(21)16(13)23)17(24)19-7-6-18-15(22)4-2-1-3-12-5-8-25-26-12/h9-10,12,20-21,23H,1-8H2,(H,18,22)(H,19,24)
InChIKeyAWVGGZSBPSDGOQ-UHFFFAOYSA-N
MW400.52 g/mol
LogP2.36
Rot. Bonds9

About N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-3,4,5-trihydroxybenzamide

N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-3,4,5-trihydroxybenzamide (PubChem CID 123566723) has the molecular formula C17H24N2O5S2 and a molecular weight of 400.52 g/mol. Its IUPAC name is N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-3,4,5-trihydroxybenzamide.

Molecular Properties

Compound NameN-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-3,4,5-trihydroxybenzamide
PubChem CID123566723
Molecular FormulaC17H24N2O5S2
Molecular Weight400.52 g/mol
Exact Mass400.11
IUPAC NameN-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-3,4,5-trihydroxybenzamide
SMILESO=C(CCCCC1CCSS1)NCCNC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C17H24N2O5S2/c20-13-9-11(10-14(21)16(13)23)17(24)19-7-6-18-15(22)4-2-1-3-12-5-8-25-26-12/h9-10,12,20-21,23H,1-8H2,(H,18,22)(H,19,24)
InChIKeyAWVGGZSBPSDGOQ-UHFFFAOYSA-N
XLogP2.36
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]ethyl]-2-hydroxybenzamide
CID 51348159
5-(dithiolan-3-yl)-N-[2-[(2-hydroxyacetyl)amino]ethyl]pentanamide
CID 87772162
N-[3-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]propyl]-2-hydroxybenzamide
CID 87273201
N-[2-[3-[5-(dithiolan-3-yl)pentanoylamino]propylamino]ethyl]-2-hydroxybenzamide
CID 87272371
5-[(3S)-dithiolan-3-yl]-N-(3-hydroxypropyl)pentanamide
CID 96544742
N-[2-(2-aminoethoxy)ethyl]-5-(dithiolan-3-yl)pentanamide
CID 118421599
N-[(2,6-difluorophenyl)methyl]-5-[(3S)-dithiolan-3-yl]pentanamide
CID 97489011
11-[5-(dithiolan-3-yl)pentanoyloxy]undecyl 3,4,5-trihydroxybenzoate
CID 178179210
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-[5-(dithiolan-3-yl)pentanoylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 123764895
3-[5-(dithiolan-3-yl)pentanoylamino]propane-1-sulfonic acid
CID 91864609
2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethylcarbamic acid
CID 154463574

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-3,4,5-trihydroxybenzamide?
The IUPAC name of N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-3,4,5-trihydroxybenzamide (CID 123566723) is N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-3,4,5-trihydroxybenzamide.
What is the SMILES notation for N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-3,4,5-trihydroxybenzamide?
The canonical SMILES for N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-3,4,5-trihydroxybenzamide is O=C(CCCCC1CCSS1)NCCNC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-3,4,5-trihydroxybenzamide?
The InChIKey is AWVGGZSBPSDGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S2/c20-13-9-11(10-14(21)16(13)23)17(24)19-7-6-18-15(22)4-2-1-3-12-5-8-25-26-12/h9-10,12,20-21,23H,1-8H2,(H,18,22)(H,19,24).
What are the key properties of N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-3,4,5-trihydroxybenzamide?
N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-3,4,5-trihydroxybenzamide has a molecular weight of 400.52 g/mol, XLogP of 2.36, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-3,4,5-trihydroxybenzamide is sourced from PubChem (CID 123566723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).