[3-[2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)sulfanylcarbonylamino]ethoxy]ethylsulfanyl]ethylcarbamoyloxy]-2-octadecanoyloxypropyl] octadecanoate;2-methylpropane

C56H110N2O9S2 — CID 143597037

IUPAC[3-[2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)sulfanylcarbonylamino]ethoxy]ethylsulfanyl]ethylcarbamoyloxy]-2-octadecanoyloxypropyl] octadecanoate;2-methylpropane
SMILESCC(C)C.CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)NCCSCCOCCNC(=O)SC(C)(C)CCO)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H100N2O9S2.C4H10/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48(56)61-45-47(63-49(57)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)46-62-50(58)53-39-43-64-44-42-60-41-38-54-51(59)65-52(3,4)37-40-55;1-4(2)3/h47,55H,5-46H2,1-4H3,(H,53,58)(H,54,59);4H,1-3H3
InChIKeyQORZIQWDRYTQIQ-UHFFFAOYSA-N
MW1019.63 g/mol
LogP15.71
Rot. Bonds49

About [3-[2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)sulfanylcarbonylamino]ethoxy]ethylsulfanyl]ethylcarbamoyloxy]-2-octadecanoyloxypropyl] octadecanoate;2-methylpropane

[3-[2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)sulfanylcarbonylamino]ethoxy]ethylsulfanyl]ethylcarbamoyloxy]-2-octadecanoyloxypropyl] octadecanoate;2-methylpropane (PubChem CID 143597037) has the molecular formula C56H110N2O9S2 and a molecular weight of 1019.63 g/mol. Its IUPAC name is [3-[2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)sulfanylcarbonylamino]ethoxy]ethylsulfanyl]ethylcarbamoyloxy]-2-octadecanoyloxypropyl] octadecanoate;2-methylpropane.

Molecular Properties

Compound Name[3-[2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)sulfanylcarbonylamino]ethoxy]ethylsulfanyl]ethylcarbamoyloxy]-2-octadecanoyloxypropyl] octadecanoate;2-methylpropane
PubChem CID143597037
Molecular FormulaC56H110N2O9S2
Molecular Weight1019.63 g/mol
Exact Mass1018.77
IUPAC Name[3-[2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)sulfanylcarbonylamino]ethoxy]ethylsulfanyl]ethylcarbamoyloxy]-2-octadecanoyloxypropyl] octadecanoate;2-methylpropane
SMILESCC(C)C.CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)NCCSCCOCCNC(=O)SC(C)(C)CCO)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H100N2O9S2.C4H10/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48(56)61-45-47(63-49(57)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)46-62-50(58)53-39-43-64-44-42-60-41-38-54-51(59)65-52(3,4)37-40-55;1-4(2)3/h47,55H,5-46H2,1-4H3,(H,53,58)(H,54,59);4H,1-3H3
InChIKeyQORZIQWDRYTQIQ-UHFFFAOYSA-N
XLogP15.71
TPSA149.49 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds49
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.63
LogP ≤ 515.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-[2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)sulfanylcarbonylamino]ethoxy]ethylsulfanyl]ethylcarbamoyloxy]-2-octadecanoyloxypropyl] octadecanoate;2-methylpropane with MolForge

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Related Compounds

[3-[2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]-2-octadecanoyloxypropyl] octadecanoate
CID 143615360
[1-methoxy-3-(octylcarbamoyloxy)propan-2-yl] octanoate
CID 71455315
[3-(tert-butylcarbamoyloxy)-2-tridecanoyloxypropyl] tetradecanoate
CID 143597036
2,3-di(octadecanoyloxy)propyl octadecanoate;2-(2-hydroxyethylamino)ethanol
CID 87199255
[(2S)-2-hexadecanoyloxy-3-tridecanoyloxypropyl] nonadecanoate
CID 131805893
(2-nonadecanoyloxy-3-tridecanoyloxypropyl) nonadecanoate
CID 138194473
(2-icosanoyloxy-3-pentadecanoyloxypropyl) heptacosanoate
CID 165202860
[(2R)-1-dodecanoyloxy-3-tetradecanoyloxypropan-2-yl] octadecanoate
CID 131808321
2,3-di(hexadecanoyloxy)propyl tricosanoate
CID 165193345
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290

Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)sulfanylcarbonylamino]ethoxy]ethylsulfanyl]ethylcarbamoyloxy]-2-octadecanoyloxypropyl] octadecanoate;2-methylpropane?
The IUPAC name of [3-[2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)sulfanylcarbonylamino]ethoxy]ethylsulfanyl]ethylcarbamoyloxy]-2-octadecanoyloxypropyl] octadecanoate;2-methylpropane (CID 143597037) is [3-[2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)sulfanylcarbonylamino]ethoxy]ethylsulfanyl]ethylcarbamoyloxy]-2-octadecanoyloxypropyl] octadecanoate;2-methylpropane.
What is the SMILES notation for [3-[2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)sulfanylcarbonylamino]ethoxy]ethylsulfanyl]ethylcarbamoyloxy]-2-octadecanoyloxypropyl] octadecanoate;2-methylpropane?
The canonical SMILES for [3-[2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)sulfanylcarbonylamino]ethoxy]ethylsulfanyl]ethylcarbamoyloxy]-2-octadecanoyloxypropyl] octadecanoate;2-methylpropane is CC(C)C.CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)NCCSCCOCCNC(=O)SC(C)(C)CCO)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [3-[2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)sulfanylcarbonylamino]ethoxy]ethylsulfanyl]ethylcarbamoyloxy]-2-octadecanoyloxypropyl] octadecanoate;2-methylpropane?
The InChIKey is QORZIQWDRYTQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H100N2O9S2.C4H10/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48(56)61-45-47(63-49(57)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)46-62-50(58)53-39-43-64-44-42-60-41-38-54-51(59)65-52(3,4)37-40-55;1-4(2)3/h47,55H,5-46H2,1-4H3,(H,53,58)(H,54,59);4H,1-3H3.
What are the key properties of [3-[2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)sulfanylcarbonylamino]ethoxy]ethylsulfanyl]ethylcarbamoyloxy]-2-octadecanoyloxypropyl] octadecanoate;2-methylpropane?
[3-[2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)sulfanylcarbonylamino]ethoxy]ethylsulfanyl]ethylcarbamoyloxy]-2-octadecanoyloxypropyl] octadecanoate;2-methylpropane has a molecular weight of 1019.63 g/mol, XLogP of 15.71, 49 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)sulfanylcarbonylamino]ethoxy]ethylsulfanyl]ethylcarbamoyloxy]-2-octadecanoyloxypropyl] octadecanoate;2-methylpropane is sourced from PubChem (CID 143597037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).