2-[3-[3-carbamoyl-5-[2-(2-hexanoyloxyethylsulfanyl)ethoxy]phenoxy]propylsulfanyl]ethyl hexanoate

C28H45NO7S2 — CID 174322000

IUPAC2-[3-[3-carbamoyl-5-[2-(2-hexanoyloxyethylsulfanyl)ethoxy]phenoxy]propylsulfanyl]ethyl hexanoate
SMILESCCCCCC(=O)OCCSCCCOc1cc(OCCSCCOC(=O)CCCCC)cc(C(N)=O)c1
InChIInChI=1S/C28H45NO7S2/c1-3-5-7-10-26(30)35-14-18-37-16-9-12-33-24-20-23(28(29)32)21-25(22-24)34-13-17-38-19-15-36-27(31)11-8-6-4-2/h20-22H,3-19H2,1-2H3,(H2,29,32)
InChIKeyJYPOGBMZUBDTCI-UHFFFAOYSA-N
MW571.80 g/mol
LogP5.65
Rot. Bonds24

About 2-[3-[3-carbamoyl-5-[2-(2-hexanoyloxyethylsulfanyl)ethoxy]phenoxy]propylsulfanyl]ethyl hexanoate

2-[3-[3-carbamoyl-5-[2-(2-hexanoyloxyethylsulfanyl)ethoxy]phenoxy]propylsulfanyl]ethyl hexanoate (PubChem CID 174322000) has the molecular formula C28H45NO7S2 and a molecular weight of 571.80 g/mol. Its IUPAC name is 2-[3-[3-carbamoyl-5-[2-(2-hexanoyloxyethylsulfanyl)ethoxy]phenoxy]propylsulfanyl]ethyl hexanoate.

Molecular Properties

Compound Name2-[3-[3-carbamoyl-5-[2-(2-hexanoyloxyethylsulfanyl)ethoxy]phenoxy]propylsulfanyl]ethyl hexanoate
PubChem CID174322000
Molecular FormulaC28H45NO7S2
Molecular Weight571.80 g/mol
Exact Mass571.26
IUPAC Name2-[3-[3-carbamoyl-5-[2-(2-hexanoyloxyethylsulfanyl)ethoxy]phenoxy]propylsulfanyl]ethyl hexanoate
SMILESCCCCCC(=O)OCCSCCCOc1cc(OCCSCCOC(=O)CCCCC)cc(C(N)=O)c1
InChIInChI=1S/C28H45NO7S2/c1-3-5-7-10-26(30)35-14-18-37-16-9-12-33-24-20-23(28(29)32)21-25(22-24)34-13-17-38-19-15-36-27(31)11-8-6-4-2/h20-22H,3-19H2,1-2H3,(H2,29,32)
InChIKeyJYPOGBMZUBDTCI-UHFFFAOYSA-N
XLogP5.65
TPSA114.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.80
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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2-(2-nitrooxyethylsulfanyl)ethyl hexanoate
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6-[3-(6-dodecanoyloxyhexoxy)-5-(methylaminomethyl)phenoxy]hexyl dodecanoate
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1-[3,5-di(pentadecoxy)phenyl]ethanone
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butyl 3-decylsulfanylpropanoate
CID 170856947
2-henicosanoyloxyethyl henicosanoate
CID 54483902
pentyl hexanoate
CID 10886
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[ethoxy(methyl)phosphoryl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoyloxy]ethyldisulfanyl]ethyl 3,5-didodecoxybenzoate
CID 160957467

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-carbamoyl-5-[2-(2-hexanoyloxyethylsulfanyl)ethoxy]phenoxy]propylsulfanyl]ethyl hexanoate?
The IUPAC name of 2-[3-[3-carbamoyl-5-[2-(2-hexanoyloxyethylsulfanyl)ethoxy]phenoxy]propylsulfanyl]ethyl hexanoate (CID 174322000) is 2-[3-[3-carbamoyl-5-[2-(2-hexanoyloxyethylsulfanyl)ethoxy]phenoxy]propylsulfanyl]ethyl hexanoate.
What is the SMILES notation for 2-[3-[3-carbamoyl-5-[2-(2-hexanoyloxyethylsulfanyl)ethoxy]phenoxy]propylsulfanyl]ethyl hexanoate?
The canonical SMILES for 2-[3-[3-carbamoyl-5-[2-(2-hexanoyloxyethylsulfanyl)ethoxy]phenoxy]propylsulfanyl]ethyl hexanoate is CCCCCC(=O)OCCSCCCOc1cc(OCCSCCOC(=O)CCCCC)cc(C(N)=O)c1.
What is the InChIKey of 2-[3-[3-carbamoyl-5-[2-(2-hexanoyloxyethylsulfanyl)ethoxy]phenoxy]propylsulfanyl]ethyl hexanoate?
The InChIKey is JYPOGBMZUBDTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45NO7S2/c1-3-5-7-10-26(30)35-14-18-37-16-9-12-33-24-20-23(28(29)32)21-25(22-24)34-13-17-38-19-15-36-27(31)11-8-6-4-2/h20-22H,3-19H2,1-2H3,(H2,29,32).
What are the key properties of 2-[3-[3-carbamoyl-5-[2-(2-hexanoyloxyethylsulfanyl)ethoxy]phenoxy]propylsulfanyl]ethyl hexanoate?
2-[3-[3-carbamoyl-5-[2-(2-hexanoyloxyethylsulfanyl)ethoxy]phenoxy]propylsulfanyl]ethyl hexanoate has a molecular weight of 571.80 g/mol, XLogP of 5.65, 24 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-carbamoyl-5-[2-(2-hexanoyloxyethylsulfanyl)ethoxy]phenoxy]propylsulfanyl]ethyl hexanoate is sourced from PubChem (CID 174322000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).