2-[4-(2-methylsulfanylethylamino)-4-oxobutanoyl]oxyethyl 7-(2-methylsulfanylcyclobutyl)sulfanyl-4-oxoheptanoate

C21H35NO6S3 — CID 158331728

IUPAC2-[4-(2-methylsulfanylethylamino)-4-oxobutanoyl]oxyethyl 7-(2-methylsulfanylcyclobutyl)sulfanyl-4-oxoheptanoate
SMILESCSCCNC(=O)CCC(=O)OCCOC(=O)CCC(=O)CCCSC1CCC1SC
InChIInChI=1S/C21H35NO6S3/c1-29-15-11-22-19(24)8-10-21(26)28-13-12-27-20(25)9-5-16(23)4-3-14-31-18-7-6-17(18)30-2/h17-18H,3-15H2,1-2H3,(H,22,24)
InChIKeyKVVKAGPPQCYJQP-UHFFFAOYSA-N
MW493.71 g/mol
LogP3.09
Rot. Bonds18

About 2-[4-(2-methylsulfanylethylamino)-4-oxobutanoyl]oxyethyl 7-(2-methylsulfanylcyclobutyl)sulfanyl-4-oxoheptanoate

2-[4-(2-methylsulfanylethylamino)-4-oxobutanoyl]oxyethyl 7-(2-methylsulfanylcyclobutyl)sulfanyl-4-oxoheptanoate (PubChem CID 158331728) has the molecular formula C21H35NO6S3 and a molecular weight of 493.71 g/mol. Its IUPAC name is 2-[4-(2-methylsulfanylethylamino)-4-oxobutanoyl]oxyethyl 7-(2-methylsulfanylcyclobutyl)sulfanyl-4-oxoheptanoate.

Molecular Properties

Compound Name2-[4-(2-methylsulfanylethylamino)-4-oxobutanoyl]oxyethyl 7-(2-methylsulfanylcyclobutyl)sulfanyl-4-oxoheptanoate
PubChem CID158331728
Molecular FormulaC21H35NO6S3
Molecular Weight493.71 g/mol
Exact Mass493.16
IUPAC Name2-[4-(2-methylsulfanylethylamino)-4-oxobutanoyl]oxyethyl 7-(2-methylsulfanylcyclobutyl)sulfanyl-4-oxoheptanoate
SMILESCSCCNC(=O)CCC(=O)OCCOC(=O)CCC(=O)CCCSC1CCC1SC
InChIInChI=1S/C21H35NO6S3/c1-29-15-11-22-19(24)8-10-21(26)28-13-12-27-20(25)9-5-16(23)4-3-14-31-18-7-6-17(18)30-2/h17-18H,3-15H2,1-2H3,(H,22,24)
InChIKeyKVVKAGPPQCYJQP-UHFFFAOYSA-N
XLogP3.09
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.71
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-(2-methylsulfanylethylamino)-4-oxobutanoyl]oxyethyl 7-(2-methylsulfanylcyclobutyl)sulfanyl-4-oxoheptanoate with MolForge

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Related Compounds

1-methylsulfanyl-9-(2-methylsulfanylcyclobutyl)sulfanylnonane-4,6-dione
CID 158630180
ethyl 4-(2-methylsulfanylethylamino)-4-oxobutanoate
CID 60637595
N-(2-methylsulfanylethyl)-5-oxopentanamide
CID 58340929
methyl-[8-[2-[(10-methylsulfanyl-8-oxodecanoyl)amino]ethoxy]-8-oxooctoxy]phosphinic acid
CID 163441376
N-[2-(2-aminoethyldisulfanyl)ethyl]-8-(2-methoxyethoxy)-4-oxooctanamide
CID 162123460
5-hydroxy-N-(2-methylsulfanylethyl)pentanamide
CID 79198659
2-[2-[[4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]-4-oxobutanoyl]amino]ethoxy]ethyl 7-(2-hydroxyethoxy)-4-oxoheptanoate
CID 160697150
2-[4-(cyclopropylamino)-4-oxobutanoyl]oxyethyl 4-(cyclopropylamino)-4-oxobutanoate
CID 59002737
2-[2-[2-(3-methylsulfanylpropanoyloxy)ethoxy]ethoxy]ethyl 3-methylsulfanylpropanoate
CID 172537073
3-methylsulfanyl-N-propylpropanamide
CID 60637635
ethyl 4-(2-cyclopentyloxyethylamino)-4-oxobutanoate
CID 61150779
N-[3-(methylamino)propyl]-4-methylsulfanylbutanamide
CID 119434267

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylsulfanylethylamino)-4-oxobutanoyl]oxyethyl 7-(2-methylsulfanylcyclobutyl)sulfanyl-4-oxoheptanoate?
The IUPAC name of 2-[4-(2-methylsulfanylethylamino)-4-oxobutanoyl]oxyethyl 7-(2-methylsulfanylcyclobutyl)sulfanyl-4-oxoheptanoate (CID 158331728) is 2-[4-(2-methylsulfanylethylamino)-4-oxobutanoyl]oxyethyl 7-(2-methylsulfanylcyclobutyl)sulfanyl-4-oxoheptanoate.
What is the SMILES notation for 2-[4-(2-methylsulfanylethylamino)-4-oxobutanoyl]oxyethyl 7-(2-methylsulfanylcyclobutyl)sulfanyl-4-oxoheptanoate?
The canonical SMILES for 2-[4-(2-methylsulfanylethylamino)-4-oxobutanoyl]oxyethyl 7-(2-methylsulfanylcyclobutyl)sulfanyl-4-oxoheptanoate is CSCCNC(=O)CCC(=O)OCCOC(=O)CCC(=O)CCCSC1CCC1SC.
What is the InChIKey of 2-[4-(2-methylsulfanylethylamino)-4-oxobutanoyl]oxyethyl 7-(2-methylsulfanylcyclobutyl)sulfanyl-4-oxoheptanoate?
The InChIKey is KVVKAGPPQCYJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO6S3/c1-29-15-11-22-19(24)8-10-21(26)28-13-12-27-20(25)9-5-16(23)4-3-14-31-18-7-6-17(18)30-2/h17-18H,3-15H2,1-2H3,(H,22,24).
What are the key properties of 2-[4-(2-methylsulfanylethylamino)-4-oxobutanoyl]oxyethyl 7-(2-methylsulfanylcyclobutyl)sulfanyl-4-oxoheptanoate?
2-[4-(2-methylsulfanylethylamino)-4-oxobutanoyl]oxyethyl 7-(2-methylsulfanylcyclobutyl)sulfanyl-4-oxoheptanoate has a molecular weight of 493.71 g/mol, XLogP of 3.09, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylsulfanylethylamino)-4-oxobutanoyl]oxyethyl 7-(2-methylsulfanylcyclobutyl)sulfanyl-4-oxoheptanoate is sourced from PubChem (CID 158331728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).