[3-(3-cyclohexylpropanoyloxy)-2-(3-cyclohexylpropanoyloxymethyl)propyl] 4-[[4-[3-(3-cyclohexylpropanoyloxy)-2-(3-cyclohexylpropanoyloxymethyl)propoxy]-4-oxobutyl]-[3-(dimethylamino)propylsulfanylcarbonyl]amino]butanoate

C58H98N2O13S — CID 172522266

IUPAC[3-(3-cyclohexylpropanoyloxy)-2-(3-cyclohexylpropanoyloxymethyl)propyl] 4-[[4-[3-(3-cyclohexylpropanoyloxy)-2-(3-cyclohexylpropanoyloxymethyl)propoxy]-4-oxobutyl]-[3-(dimethylamino)propylsulfanylcarbonyl]amino]butanoate
SMILESCN(C)CCCSC(=O)N(CCCC(=O)OCC(COC(=O)CCC1CCCCC1)COC(=O)CCC1CCCCC1)CCCC(=O)OCC(COC(=O)CCC1CCCCC1)COC(=O)CCC1CCCCC1
InChIInChI=1S/C58H98N2O13S/c1-59(2)36-17-39-74-58(67)60(37-15-26-52(61)68-40-50(42-70-54(63)32-28-46-18-7-3-8-19-46)43-71-55(64)33-29-47-20-9-4-10-21-47)38-16-27-53(62)69-41-51(44-72-56(65)34-30-48-22-11-5-12-23-48)45-73-57(66)35-31-49-24-13-6-14-25-49/h46-51H,3-45H2,1-2H3
InChIKeyFLPYGWORDPMJGK-UHFFFAOYSA-N
MW1063.49 g/mol
LogP11.59
Rot. Bonds36

About [3-(3-cyclohexylpropanoyloxy)-2-(3-cyclohexylpropanoyloxymethyl)propyl] 4-[[4-[3-(3-cyclohexylpropanoyloxy)-2-(3-cyclohexylpropanoyloxymethyl)propoxy]-4-oxobutyl]-[3-(dimethylamino)propylsulfanylcarbonyl]amino]butanoate

[3-(3-cyclohexylpropanoyloxy)-2-(3-cyclohexylpropanoyloxymethyl)propyl] 4-[[4-[3-(3-cyclohexylpropanoyloxy)-2-(3-cyclohexylpropanoyloxymethyl)propoxy]-4-oxobutyl]-[3-(dimethylamino)propylsulfanylcarbonyl]amino]butanoate (PubChem CID 172522266) has the molecular formula C58H98N2O13S and a molecular weight of 1063.49 g/mol. Its IUPAC name is [3-(3-cyclohexylpropanoyloxy)-2-(3-cyclohexylpropanoyloxymethyl)propyl] 4-[[4-[3-(3-cyclohexylpropanoyloxy)-2-(3-cyclohexylpropanoyloxymethyl)propoxy]-4-oxobutyl]-[3-(dimethylamino)propylsulfanylcarbonyl]amino]butanoate.

Molecular Properties

Compound Name[3-(3-cyclohexylpropanoyloxy)-2-(3-cyclohexylpropanoyloxymethyl)propyl] 4-[[4-[3-(3-cyclohexylpropanoyloxy)-2-(3-cyclohexylpropanoyloxymethyl)propoxy]-4-oxobutyl]-[3-(dimethylamino)propylsulfanylcarbonyl]amino]butanoate
PubChem CID172522266
Molecular FormulaC58H98N2O13S
Molecular Weight1063.49 g/mol
Exact Mass1062.68
IUPAC Name[3-(3-cyclohexylpropanoyloxy)-2-(3-cyclohexylpropanoyloxymethyl)propyl] 4-[[4-[3-(3-cyclohexylpropanoyloxy)-2-(3-cyclohexylpropanoyloxymethyl)propoxy]-4-oxobutyl]-[3-(dimethylamino)propylsulfanylcarbonyl]amino]butanoate
SMILESCN(C)CCCSC(=O)N(CCCC(=O)OCC(COC(=O)CCC1CCCCC1)COC(=O)CCC1CCCCC1)CCCC(=O)OCC(COC(=O)CCC1CCCCC1)COC(=O)CCC1CCCCC1
InChIInChI=1S/C58H98N2O13S/c1-59(2)36-17-39-74-58(67)60(37-15-26-52(61)68-40-50(42-70-54(63)32-28-46-18-7-3-8-19-46)43-71-55(64)33-29-47-20-9-4-10-21-47)38-16-27-53(62)69-41-51(44-72-56(65)34-30-48-22-11-5-12-23-48)45-73-57(66)35-31-49-24-13-6-14-25-49/h46-51H,3-45H2,1-2H3
InChIKeyFLPYGWORDPMJGK-UHFFFAOYSA-N
XLogP11.59
TPSA181.35 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds36
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.49
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [3-(3-cyclohexylpropanoyloxy)-2-(3-cyclohexylpropanoyloxymethyl)propyl] 4-[[4-[3-(3-cyclohexylpropanoyloxy)-2-(3-cyclohexylpropanoyloxymethyl)propoxy]-4-oxobutyl]-[3-(dimethylamino)propylsulfanylcarbonyl]amino]butanoate with MolForge

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Related Compounds

[3-hydroxy-2-(hydroxymethyl)propyl] 4-[3-(dimethylamino)propylsulfanylcarbonyl-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobutyl]amino]butanoate
CID 172587502
CID 172587590
CID 172587590
bis(2-cyclopentadecylethyl) 6-[4-(dimethylamino)butanoyloxy]undecanedioate
CID 176705067
heptyl 4-[3-[cyclobutylmethyl(methyl)amino]propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
CID 175534509
2-ethylhexyl 3-cyclopentylpropanoate
CID 543877
[2,14-bis(3-cyclohexylpropanoyloxy)-1,15-bis(hexylsulfanyl)pentadecan-8-yl] 4-(dimethylamino)butanoate
CID 171487392
1-O-(cyclohexylmethyl) 5-O-(2-ethylbutyl) pentanedioate
CID 91707019
[2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-[1,3-di(nonanoyloxy)propan-2-yloxy]-2-oxoethyl]amino]acetyl]oxy-3-heptanoyloxypropyl] nonanoate
CID 172522276
[4-cyclohexyl-1-[11-(4-cyclohexyl-2-heptanoyloxybutyl)sulfanyl-6-[4-(dimethylamino)butanoyloxy]undecyl]sulfanylbutan-2-yl] heptanoate
CID 178079300
1-O-(cyclohexylmethyl) 5-O-(2-ethylhexyl) pentanedioate
CID 91707008
1-O-(2-cyclohexylethyl) 4-O-(2-methylpropyl) butanedioate
CID 91704743
[2-(butoxymethyl)-3-[3-(4-methylcyclohexyl)propanoyloxy]propyl] 3-(4-methylcyclohexyl)propanoate
CID 172522179

Frequently Asked Questions

What is the IUPAC name of [3-(3-cyclohexylpropanoyloxy)-2-(3-cyclohexylpropanoyloxymethyl)propyl] 4-[[4-[3-(3-cyclohexylpropanoyloxy)-2-(3-cyclohexylpropanoyloxymethyl)propoxy]-4-oxobutyl]-[3-(dimethylamino)propylsulfanylcarbonyl]amino]butanoate?
The IUPAC name of [3-(3-cyclohexylpropanoyloxy)-2-(3-cyclohexylpropanoyloxymethyl)propyl] 4-[[4-[3-(3-cyclohexylpropanoyloxy)-2-(3-cyclohexylpropanoyloxymethyl)propoxy]-4-oxobutyl]-[3-(dimethylamino)propylsulfanylcarbonyl]amino]butanoate (CID 172522266) is [3-(3-cyclohexylpropanoyloxy)-2-(3-cyclohexylpropanoyloxymethyl)propyl] 4-[[4-[3-(3-cyclohexylpropanoyloxy)-2-(3-cyclohexylpropanoyloxymethyl)propoxy]-4-oxobutyl]-[3-(dimethylamino)propylsulfanylcarbonyl]amino]butanoate.
What is the SMILES notation for [3-(3-cyclohexylpropanoyloxy)-2-(3-cyclohexylpropanoyloxymethyl)propyl] 4-[[4-[3-(3-cyclohexylpropanoyloxy)-2-(3-cyclohexylpropanoyloxymethyl)propoxy]-4-oxobutyl]-[3-(dimethylamino)propylsulfanylcarbonyl]amino]butanoate?
The canonical SMILES for [3-(3-cyclohexylpropanoyloxy)-2-(3-cyclohexylpropanoyloxymethyl)propyl] 4-[[4-[3-(3-cyclohexylpropanoyloxy)-2-(3-cyclohexylpropanoyloxymethyl)propoxy]-4-oxobutyl]-[3-(dimethylamino)propylsulfanylcarbonyl]amino]butanoate is CN(C)CCCSC(=O)N(CCCC(=O)OCC(COC(=O)CCC1CCCCC1)COC(=O)CCC1CCCCC1)CCCC(=O)OCC(COC(=O)CCC1CCCCC1)COC(=O)CCC1CCCCC1.
What is the InChIKey of [3-(3-cyclohexylpropanoyloxy)-2-(3-cyclohexylpropanoyloxymethyl)propyl] 4-[[4-[3-(3-cyclohexylpropanoyloxy)-2-(3-cyclohexylpropanoyloxymethyl)propoxy]-4-oxobutyl]-[3-(dimethylamino)propylsulfanylcarbonyl]amino]butanoate?
The InChIKey is FLPYGWORDPMJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H98N2O13S/c1-59(2)36-17-39-74-58(67)60(37-15-26-52(61)68-40-50(42-70-54(63)32-28-46-18-7-3-8-19-46)43-71-55(64)33-29-47-20-9-4-10-21-47)38-16-27-53(62)69-41-51(44-72-56(65)34-30-48-22-11-5-12-23-48)45-73-57(66)35-31-49-24-13-6-14-25-49/h46-51H,3-45H2,1-2H3.
What are the key properties of [3-(3-cyclohexylpropanoyloxy)-2-(3-cyclohexylpropanoyloxymethyl)propyl] 4-[[4-[3-(3-cyclohexylpropanoyloxy)-2-(3-cyclohexylpropanoyloxymethyl)propoxy]-4-oxobutyl]-[3-(dimethylamino)propylsulfanylcarbonyl]amino]butanoate?
[3-(3-cyclohexylpropanoyloxy)-2-(3-cyclohexylpropanoyloxymethyl)propyl] 4-[[4-[3-(3-cyclohexylpropanoyloxy)-2-(3-cyclohexylpropanoyloxymethyl)propoxy]-4-oxobutyl]-[3-(dimethylamino)propylsulfanylcarbonyl]amino]butanoate has a molecular weight of 1063.49 g/mol, XLogP of 11.59, 36 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-cyclohexylpropanoyloxy)-2-(3-cyclohexylpropanoyloxymethyl)propyl] 4-[[4-[3-(3-cyclohexylpropanoyloxy)-2-(3-cyclohexylpropanoyloxymethyl)propoxy]-4-oxobutyl]-[3-(dimethylamino)propylsulfanylcarbonyl]amino]butanoate is sourced from PubChem (CID 172522266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).