N-(2-methylsulfinylethyl)-6-[2-[5-[2-(propanoylamino)ethylsulfinyl]pentanoylamino]ethylsulfinyl]hexanamide

C21H41N3O6S3 — CID 169174928

IUPACN-(2-methylsulfinylethyl)-6-[2-[5-[2-(propanoylamino)ethylsulfinyl]pentanoylamino]ethylsulfinyl]hexanamide
SMILESCCC(=O)NCCS(=O)CCCCC(=O)NCCS(=O)CCCCCC(=O)NCCS(C)=O
InChIInChI=1S/C21H41N3O6S3/c1-3-19(25)22-12-17-33(30)15-8-6-10-21(27)24-13-18-32(29)14-7-4-5-9-20(26)23-11-16-31(2)28/h3-18H2,1-2H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyZGOTZHJTQNVZNA-UHFFFAOYSA-N
MW527.78 g/mol
LogP0.35
Rot. Bonds21

About N-(2-methylsulfinylethyl)-6-[2-[5-[2-(propanoylamino)ethylsulfinyl]pentanoylamino]ethylsulfinyl]hexanamide

N-(2-methylsulfinylethyl)-6-[2-[5-[2-(propanoylamino)ethylsulfinyl]pentanoylamino]ethylsulfinyl]hexanamide (PubChem CID 169174928) has the molecular formula C21H41N3O6S3 and a molecular weight of 527.78 g/mol. Its IUPAC name is N-(2-methylsulfinylethyl)-6-[2-[5-[2-(propanoylamino)ethylsulfinyl]pentanoylamino]ethylsulfinyl]hexanamide.

Molecular Properties

Compound NameN-(2-methylsulfinylethyl)-6-[2-[5-[2-(propanoylamino)ethylsulfinyl]pentanoylamino]ethylsulfinyl]hexanamide
PubChem CID169174928
Molecular FormulaC21H41N3O6S3
Molecular Weight527.78 g/mol
Exact Mass527.22
IUPAC NameN-(2-methylsulfinylethyl)-6-[2-[5-[2-(propanoylamino)ethylsulfinyl]pentanoylamino]ethylsulfinyl]hexanamide
SMILESCCC(=O)NCCS(=O)CCCCC(=O)NCCS(=O)CCCCCC(=O)NCCS(C)=O
InChIInChI=1S/C21H41N3O6S3/c1-3-19(25)22-12-17-33(30)15-8-6-10-21(27)24-13-18-32(29)14-7-4-5-9-20(26)23-11-16-31(2)28/h3-18H2,1-2H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyZGOTZHJTQNVZNA-UHFFFAOYSA-N
XLogP0.35
TPSA138.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.78
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfinylethyl)-6-[2-[5-[2-(propanoylamino)ethylsulfinyl]pentanoylamino]ethylsulfinyl]hexanamide?
The IUPAC name of N-(2-methylsulfinylethyl)-6-[2-[5-[2-(propanoylamino)ethylsulfinyl]pentanoylamino]ethylsulfinyl]hexanamide (CID 169174928) is N-(2-methylsulfinylethyl)-6-[2-[5-[2-(propanoylamino)ethylsulfinyl]pentanoylamino]ethylsulfinyl]hexanamide.
What is the SMILES notation for N-(2-methylsulfinylethyl)-6-[2-[5-[2-(propanoylamino)ethylsulfinyl]pentanoylamino]ethylsulfinyl]hexanamide?
The canonical SMILES for N-(2-methylsulfinylethyl)-6-[2-[5-[2-(propanoylamino)ethylsulfinyl]pentanoylamino]ethylsulfinyl]hexanamide is CCC(=O)NCCS(=O)CCCCC(=O)NCCS(=O)CCCCCC(=O)NCCS(C)=O.
What is the InChIKey of N-(2-methylsulfinylethyl)-6-[2-[5-[2-(propanoylamino)ethylsulfinyl]pentanoylamino]ethylsulfinyl]hexanamide?
The InChIKey is ZGOTZHJTQNVZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N3O6S3/c1-3-19(25)22-12-17-33(30)15-8-6-10-21(27)24-13-18-32(29)14-7-4-5-9-20(26)23-11-16-31(2)28/h3-18H2,1-2H3,(H,22,25)(H,23,26)(H,24,27).
What are the key properties of N-(2-methylsulfinylethyl)-6-[2-[5-[2-(propanoylamino)ethylsulfinyl]pentanoylamino]ethylsulfinyl]hexanamide?
N-(2-methylsulfinylethyl)-6-[2-[5-[2-(propanoylamino)ethylsulfinyl]pentanoylamino]ethylsulfinyl]hexanamide has a molecular weight of 527.78 g/mol, XLogP of 0.35, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfinylethyl)-6-[2-[5-[2-(propanoylamino)ethylsulfinyl]pentanoylamino]ethylsulfinyl]hexanamide is sourced from PubChem (CID 169174928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).