1-O-(2-methoxyethyl) 3-O-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl] 5-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1-ethylsulfanylcarbothioylsulfanyl-1,3,5-trimethylheptane-1,3,5-tricarboxylate

C35H56N2O10S5 — CID 162692175

IUPAC1-O-(2-methoxyethyl) 3-O-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl] 5-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1-ethylsulfanylcarbothioylsulfanyl-1,3,5-trimethylheptane-1,3,5-tricarboxylate
SMILESCCSC(=S)SC(C)(CC(C)(CC(C)(CC)C(=O)OCCSSc1ccccn1)C(=O)OCCOCCNC(=O)OC(C)(C)C)C(=O)OCCOC
InChIInChI=1S/C35H56N2O10S5/c1-10-33(6,27(38)46-22-23-50-52-26-14-12-13-15-36-26)24-34(7,25-35(8,51-31(48)49-11-2)29(40)45-20-18-42-9)28(39)44-21-19-43-17-16-37-30(41)47-32(3,4)5/h12-15H,10-11,16-25H2,1-9H3,(H,37,41)
InChIKeyGTSAQALZCAGWDU-UHFFFAOYSA-N
MW825.17 g/mol
LogP7.37
Rot. Bonds24

About 1-O-(2-methoxyethyl) 3-O-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl] 5-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1-ethylsulfanylcarbothioylsulfanyl-1,3,5-trimethylheptane-1,3,5-tricarboxylate

1-O-(2-methoxyethyl) 3-O-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl] 5-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1-ethylsulfanylcarbothioylsulfanyl-1,3,5-trimethylheptane-1,3,5-tricarboxylate (PubChem CID 162692175) has the molecular formula C35H56N2O10S5 and a molecular weight of 825.17 g/mol. Its IUPAC name is 1-O-(2-methoxyethyl) 3-O-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl] 5-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1-ethylsulfanylcarbothioylsulfanyl-1,3,5-trimethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name1-O-(2-methoxyethyl) 3-O-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl] 5-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1-ethylsulfanylcarbothioylsulfanyl-1,3,5-trimethylheptane-1,3,5-tricarboxylate
PubChem CID162692175
Molecular FormulaC35H56N2O10S5
Molecular Weight825.17 g/mol
Exact Mass824.25
IUPAC Name1-O-(2-methoxyethyl) 3-O-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl] 5-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1-ethylsulfanylcarbothioylsulfanyl-1,3,5-trimethylheptane-1,3,5-tricarboxylate
SMILESCCSC(=S)SC(C)(CC(C)(CC(C)(CC)C(=O)OCCSSc1ccccn1)C(=O)OCCOCCNC(=O)OC(C)(C)C)C(=O)OCCOC
InChIInChI=1S/C35H56N2O10S5/c1-10-33(6,27(38)46-22-23-50-52-26-14-12-13-15-36-26)24-34(7,25-35(8,51-31(48)49-11-2)29(40)45-20-18-42-9)28(39)44-21-19-43-17-16-37-30(41)47-32(3,4)5/h12-15H,10-11,16-25H2,1-9H3,(H,37,41)
InChIKeyGTSAQALZCAGWDU-UHFFFAOYSA-N
XLogP7.37
TPSA148.58 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.17
LogP ≤ 57.37
H-Bond Donors ≤ 51
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': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methoxyethyl) 3-O-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl] 5-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1-ethylsulfanylcarbothioylsulfanyl-1,3,5-trimethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 1-O-(2-methoxyethyl) 3-O-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl] 5-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1-ethylsulfanylcarbothioylsulfanyl-1,3,5-trimethylheptane-1,3,5-tricarboxylate (CID 162692175) is 1-O-(2-methoxyethyl) 3-O-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl] 5-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1-ethylsulfanylcarbothioylsulfanyl-1,3,5-trimethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 1-O-(2-methoxyethyl) 3-O-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl] 5-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1-ethylsulfanylcarbothioylsulfanyl-1,3,5-trimethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 1-O-(2-methoxyethyl) 3-O-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl] 5-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1-ethylsulfanylcarbothioylsulfanyl-1,3,5-trimethylheptane-1,3,5-tricarboxylate is CCSC(=S)SC(C)(CC(C)(CC(C)(CC)C(=O)OCCSSc1ccccn1)C(=O)OCCOCCNC(=O)OC(C)(C)C)C(=O)OCCOC.
What is the InChIKey of 1-O-(2-methoxyethyl) 3-O-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl] 5-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1-ethylsulfanylcarbothioylsulfanyl-1,3,5-trimethylheptane-1,3,5-tricarboxylate?
The InChIKey is GTSAQALZCAGWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56N2O10S5/c1-10-33(6,27(38)46-22-23-50-52-26-14-12-13-15-36-26)24-34(7,25-35(8,51-31(48)49-11-2)29(40)45-20-18-42-9)28(39)44-21-19-43-17-16-37-30(41)47-32(3,4)5/h12-15H,10-11,16-25H2,1-9H3,(H,37,41).
What are the key properties of 1-O-(2-methoxyethyl) 3-O-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl] 5-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1-ethylsulfanylcarbothioylsulfanyl-1,3,5-trimethylheptane-1,3,5-tricarboxylate?
1-O-(2-methoxyethyl) 3-O-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl] 5-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1-ethylsulfanylcarbothioylsulfanyl-1,3,5-trimethylheptane-1,3,5-tricarboxylate has a molecular weight of 825.17 g/mol, XLogP of 7.37, 24 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methoxyethyl) 3-O-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl] 5-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1-ethylsulfanylcarbothioylsulfanyl-1,3,5-trimethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 162692175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).