N-[1,7-bis(sulfanyl)-4-(3-sulfanylpropyl)heptan-4-yl]-3-[2-(2-methoxyethoxy)ethoxy]propanamide

C18H37NO4S3 — CID 89042887

IUPACN-[1,7-bis(sulfanyl)-4-(3-sulfanylpropyl)heptan-4-yl]-3-[2-(2-methoxyethoxy)ethoxy]propanamide
SMILESCOCCOCCOCCC(=O)NC(CCCS)(CCCS)CCCS
InChIInChI=1S/C18H37NO4S3/c1-21-10-11-23-13-12-22-9-5-17(20)19-18(6-2-14-24,7-3-15-25)8-4-16-26/h24-26H,2-16H2,1H3,(H,19,20)
InChIKeyYDSOFFKPXRFLRG-UHFFFAOYSA-N
MW427.70 g/mol
LogP3.04
Rot. Bonds19

About N-[1,7-bis(sulfanyl)-4-(3-sulfanylpropyl)heptan-4-yl]-3-[2-(2-methoxyethoxy)ethoxy]propanamide

N-[1,7-bis(sulfanyl)-4-(3-sulfanylpropyl)heptan-4-yl]-3-[2-(2-methoxyethoxy)ethoxy]propanamide (PubChem CID 89042887) has the molecular formula C18H37NO4S3 and a molecular weight of 427.70 g/mol. Its IUPAC name is N-[1,7-bis(sulfanyl)-4-(3-sulfanylpropyl)heptan-4-yl]-3-[2-(2-methoxyethoxy)ethoxy]propanamide.

Molecular Properties

Compound NameN-[1,7-bis(sulfanyl)-4-(3-sulfanylpropyl)heptan-4-yl]-3-[2-(2-methoxyethoxy)ethoxy]propanamide
PubChem CID89042887
Molecular FormulaC18H37NO4S3
Molecular Weight427.70 g/mol
Exact Mass427.19
IUPAC NameN-[1,7-bis(sulfanyl)-4-(3-sulfanylpropyl)heptan-4-yl]-3-[2-(2-methoxyethoxy)ethoxy]propanamide
SMILESCOCCOCCOCCC(=O)NC(CCCS)(CCCS)CCCS
InChIInChI=1S/C18H37NO4S3/c1-21-10-11-23-13-12-22-9-5-17(20)19-18(6-2-14-24,7-3-15-25)8-4-16-26/h24-26H,2-16H2,1H3,(H,19,20)
InChIKeyYDSOFFKPXRFLRG-UHFFFAOYSA-N
XLogP3.04
TPSA56.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.70
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[3-[2-(2-methoxyethoxy)ethoxy]propylamino]-4-(3-sulfanylpropyl)heptane-1,7-dithiol
CID 91292873
3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(3-methoxypropanoylamino)propoxy]propanoic acid
CID 139426226
N-[4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]butyl]-11-sulfanylundecanamide
CID 101252962
3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[2-(3-sulfanylpropanoylamino)ethyl]propanamide
CID 101361634
3-[2-(2-methoxyethoxy)ethoxy]-N-methylpropanamide
CID 58019725
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylpropanamide
CID 129207576
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[3-[2-[(2-aminoacetyl)amino]-3-[3-[[1,3-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropoxy]-2-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropoxy]-2-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropoxy]-2-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropoxy]methyl]propoxy]propanoate
CID 101037163
N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-8-sulfanyloctanamide
CID 71381103
3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanehydrazide
CID 118988091
3-[2-[3-[2-[2-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid
CID 172639324
3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[2-(3-methoxy-3-oxopropoxy)ethoxy]propanoylamino]propoxy]propanoic acid
CID 175828020
2-(2-methoxyethoxy)ethanethiol;3-[2-(2-sulfanylethoxy)ethoxy]propanoic acid
CID 160861388

Frequently Asked Questions

What is the IUPAC name of N-[1,7-bis(sulfanyl)-4-(3-sulfanylpropyl)heptan-4-yl]-3-[2-(2-methoxyethoxy)ethoxy]propanamide?
The IUPAC name of N-[1,7-bis(sulfanyl)-4-(3-sulfanylpropyl)heptan-4-yl]-3-[2-(2-methoxyethoxy)ethoxy]propanamide (CID 89042887) is N-[1,7-bis(sulfanyl)-4-(3-sulfanylpropyl)heptan-4-yl]-3-[2-(2-methoxyethoxy)ethoxy]propanamide.
What is the SMILES notation for N-[1,7-bis(sulfanyl)-4-(3-sulfanylpropyl)heptan-4-yl]-3-[2-(2-methoxyethoxy)ethoxy]propanamide?
The canonical SMILES for N-[1,7-bis(sulfanyl)-4-(3-sulfanylpropyl)heptan-4-yl]-3-[2-(2-methoxyethoxy)ethoxy]propanamide is COCCOCCOCCC(=O)NC(CCCS)(CCCS)CCCS.
What is the InChIKey of N-[1,7-bis(sulfanyl)-4-(3-sulfanylpropyl)heptan-4-yl]-3-[2-(2-methoxyethoxy)ethoxy]propanamide?
The InChIKey is YDSOFFKPXRFLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO4S3/c1-21-10-11-23-13-12-22-9-5-17(20)19-18(6-2-14-24,7-3-15-25)8-4-16-26/h24-26H,2-16H2,1H3,(H,19,20).
What are the key properties of N-[1,7-bis(sulfanyl)-4-(3-sulfanylpropyl)heptan-4-yl]-3-[2-(2-methoxyethoxy)ethoxy]propanamide?
N-[1,7-bis(sulfanyl)-4-(3-sulfanylpropyl)heptan-4-yl]-3-[2-(2-methoxyethoxy)ethoxy]propanamide has a molecular weight of 427.70 g/mol, XLogP of 3.04, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,7-bis(sulfanyl)-4-(3-sulfanylpropyl)heptan-4-yl]-3-[2-(2-methoxyethoxy)ethoxy]propanamide is sourced from PubChem (CID 89042887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).