2-[2-[N-[2-(2-acetyloxyethylsulfanyl)ethyl]-4-[3-[4-[bis[2-(2-acetyloxyethylsulfanyl)ethyl]amino]phenyl]-2,4-dioxocyclobutyl]anilino]ethylsulfanyl]ethyl acetate

C40H54N2O10S4 — CID 102307741

IUPAC2-[2-[N-[2-(2-acetyloxyethylsulfanyl)ethyl]-4-[3-[4-[bis[2-(2-acetyloxyethylsulfanyl)ethyl]amino]phenyl]-2,4-dioxocyclobutyl]anilino]ethylsulfanyl]ethyl acetate
SMILESCC(=O)OCCSCCN(CCSCCOC(C)=O)c1ccc(C2C(=O)C(c3ccc(N(CCSCCOC(C)=O)CCSCCOC(C)=O)cc3)C2=O)cc1
InChIInChI=1S/C40H54N2O10S4/c1-29(43)49-17-25-53-21-13-41(14-22-54-26-18-50-30(2)44)35-9-5-33(6-10-35)37-39(47)38(40(37)48)34-7-11-36(12-8-34)42(15-23-55-27-19-51-31(3)45)16-24-56-28-20-52-32(4)46/h5-12,37-38H,13-28H2,1-4H3
InChIKeyQSZQXPMTCQFAJF-UHFFFAOYSA-N
MW851.14 g/mol
LogP5.50
Rot. Bonds28

About 2-[2-[N-[2-(2-acetyloxyethylsulfanyl)ethyl]-4-[3-[4-[bis[2-(2-acetyloxyethylsulfanyl)ethyl]amino]phenyl]-2,4-dioxocyclobutyl]anilino]ethylsulfanyl]ethyl acetate

2-[2-[N-[2-(2-acetyloxyethylsulfanyl)ethyl]-4-[3-[4-[bis[2-(2-acetyloxyethylsulfanyl)ethyl]amino]phenyl]-2,4-dioxocyclobutyl]anilino]ethylsulfanyl]ethyl acetate (PubChem CID 102307741) has the molecular formula C40H54N2O10S4 and a molecular weight of 851.14 g/mol. Its IUPAC name is 2-[2-[N-[2-(2-acetyloxyethylsulfanyl)ethyl]-4-[3-[4-[bis[2-(2-acetyloxyethylsulfanyl)ethyl]amino]phenyl]-2,4-dioxocyclobutyl]anilino]ethylsulfanyl]ethyl acetate.

Molecular Properties

Compound Name2-[2-[N-[2-(2-acetyloxyethylsulfanyl)ethyl]-4-[3-[4-[bis[2-(2-acetyloxyethylsulfanyl)ethyl]amino]phenyl]-2,4-dioxocyclobutyl]anilino]ethylsulfanyl]ethyl acetate
PubChem CID102307741
Molecular FormulaC40H54N2O10S4
Molecular Weight851.14 g/mol
Exact Mass850.27
IUPAC Name2-[2-[N-[2-(2-acetyloxyethylsulfanyl)ethyl]-4-[3-[4-[bis[2-(2-acetyloxyethylsulfanyl)ethyl]amino]phenyl]-2,4-dioxocyclobutyl]anilino]ethylsulfanyl]ethyl acetate
SMILESCC(=O)OCCSCCN(CCSCCOC(C)=O)c1ccc(C2C(=O)C(c3ccc(N(CCSCCOC(C)=O)CCSCCOC(C)=O)cc3)C2=O)cc1
InChIInChI=1S/C40H54N2O10S4/c1-29(43)49-17-25-53-21-13-41(14-22-54-26-18-50-30(2)44)35-9-5-33(6-10-35)37-39(47)38(40(37)48)34-7-11-36(12-8-34)42(15-23-55-27-19-51-31(3)45)16-24-56-28-20-52-32(4)46/h5-12,37-38H,13-28H2,1-4H3
InChIKeyQSZQXPMTCQFAJF-UHFFFAOYSA-N
XLogP5.50
TPSA145.82 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.14
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[2-[N-[2-(2-acetyloxyethylsulfanyl)ethyl]-4-[3-[4-[bis[2-(2-acetyloxyethylsulfanyl)ethyl]amino]phenyl]-2,4-dioxocyclobutyl]anilino]ethylsulfanyl]ethyl acetate with MolForge

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Related Compounds

2,4-bis[4-(dipentylamino)phenyl]cyclobutane-1,3-dione
CID 102063511
2-[3-(dimethylamino)propylsulfanyl]ethyl acetate
CID 165003519
2-(N-decylanilino)ethyl acetate
CID 70658915
(E)-3-[4-[bis(2-acetyloxyethyl)amino]phenyl]-2-methylprop-2-enoic acid
CID 170873135
2-(hydroxymethylsulfanyl)ethyl acetate
CID 141072584
2-(chloromethylsulfanyl)ethyl acetate
CID 12899610
3-(N-benzylanilino)propyl acetate
CID 54183872
2-[N-(2-sulfooxyethyl)anilino]ethyl acetate
CID 88713533
2-[N-(2-acetyloxyethyl)-4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)anilino]ethyl acetate
CID 169395370
2-ethylsulfanylethyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3590463
2-[N-(2-acetyloxyethyl)-4-[(E)-2-[1-(2-aminoethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethyl acetate
CID 23787086
ethyl 4-[2-(2-acetyloxyethylsulfanyl)ethoxy]-6-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 21491899

Frequently Asked Questions

What is the IUPAC name of 2-[2-[N-[2-(2-acetyloxyethylsulfanyl)ethyl]-4-[3-[4-[bis[2-(2-acetyloxyethylsulfanyl)ethyl]amino]phenyl]-2,4-dioxocyclobutyl]anilino]ethylsulfanyl]ethyl acetate?
The IUPAC name of 2-[2-[N-[2-(2-acetyloxyethylsulfanyl)ethyl]-4-[3-[4-[bis[2-(2-acetyloxyethylsulfanyl)ethyl]amino]phenyl]-2,4-dioxocyclobutyl]anilino]ethylsulfanyl]ethyl acetate (CID 102307741) is 2-[2-[N-[2-(2-acetyloxyethylsulfanyl)ethyl]-4-[3-[4-[bis[2-(2-acetyloxyethylsulfanyl)ethyl]amino]phenyl]-2,4-dioxocyclobutyl]anilino]ethylsulfanyl]ethyl acetate.
What is the SMILES notation for 2-[2-[N-[2-(2-acetyloxyethylsulfanyl)ethyl]-4-[3-[4-[bis[2-(2-acetyloxyethylsulfanyl)ethyl]amino]phenyl]-2,4-dioxocyclobutyl]anilino]ethylsulfanyl]ethyl acetate?
The canonical SMILES for 2-[2-[N-[2-(2-acetyloxyethylsulfanyl)ethyl]-4-[3-[4-[bis[2-(2-acetyloxyethylsulfanyl)ethyl]amino]phenyl]-2,4-dioxocyclobutyl]anilino]ethylsulfanyl]ethyl acetate is CC(=O)OCCSCCN(CCSCCOC(C)=O)c1ccc(C2C(=O)C(c3ccc(N(CCSCCOC(C)=O)CCSCCOC(C)=O)cc3)C2=O)cc1.
What is the InChIKey of 2-[2-[N-[2-(2-acetyloxyethylsulfanyl)ethyl]-4-[3-[4-[bis[2-(2-acetyloxyethylsulfanyl)ethyl]amino]phenyl]-2,4-dioxocyclobutyl]anilino]ethylsulfanyl]ethyl acetate?
The InChIKey is QSZQXPMTCQFAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N2O10S4/c1-29(43)49-17-25-53-21-13-41(14-22-54-26-18-50-30(2)44)35-9-5-33(6-10-35)37-39(47)38(40(37)48)34-7-11-36(12-8-34)42(15-23-55-27-19-51-31(3)45)16-24-56-28-20-52-32(4)46/h5-12,37-38H,13-28H2,1-4H3.
What are the key properties of 2-[2-[N-[2-(2-acetyloxyethylsulfanyl)ethyl]-4-[3-[4-[bis[2-(2-acetyloxyethylsulfanyl)ethyl]amino]phenyl]-2,4-dioxocyclobutyl]anilino]ethylsulfanyl]ethyl acetate?
2-[2-[N-[2-(2-acetyloxyethylsulfanyl)ethyl]-4-[3-[4-[bis[2-(2-acetyloxyethylsulfanyl)ethyl]amino]phenyl]-2,4-dioxocyclobutyl]anilino]ethylsulfanyl]ethyl acetate has a molecular weight of 851.14 g/mol, XLogP of 5.50, 28 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[N-[2-(2-acetyloxyethylsulfanyl)ethyl]-4-[3-[4-[bis[2-(2-acetyloxyethylsulfanyl)ethyl]amino]phenyl]-2,4-dioxocyclobutyl]anilino]ethylsulfanyl]ethyl acetate is sourced from PubChem (CID 102307741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).