[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropyl] 4-[6-[3-[[[4-[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropoxy]carbonylphenoxy]carbonylamino]methyl]-5-[[[4-[3-(2,2-dimethylpropanoyloxy)-2-hydroxypropoxy]carbonylphenoxy]carbonylamino]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]benzoate

C69H96N6O24 — CID 54169252

IUPAC[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropyl] 4-[6-[3-[[[4-[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropoxy]carbonylphenoxy]carbonylamino]methyl]-5-[[[4-[3-(2,2-dimethylpropanoyloxy)-2-hydroxypropoxy]carbonylphenoxy]carbonylamino]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]benzoate
SMILESCCCCCCC(C)(C)C(=O)OCC(O)COC(=O)c1ccc(OC(=O)NCCCCCCn2c(=O)n(CNC(=O)Oc3ccc(C(=O)OCC(O)COC(=O)C(C)(C)C)cc3)c(=O)n(CNC(=O)Oc3ccc(C(=O)OCC(O)COC(=O)C(C)(C)CCCCCC)cc3)c2=O)cc1
InChIInChI=1S/C69H96N6O24/c1-10-12-14-18-34-68(6,7)59(83)95-42-50(77)39-92-56(80)46-22-28-52(29-23-46)97-61(85)70-36-20-16-17-21-37-73-64(88)74(44-71-62(86)98-53-30-24-47(25-31-53)55(79)91-38-49(76)41-94-58(82)67(3,4)5)66(90)75(65(73)89)45-72-63(87)99-54-32-26-48(27-33-54)57(81)93-40-51(78)43-96-60(84)69(8,9)35-19-15-13-11-2/h22-33,49-51,76-78H,10-21,34-45H2,1-9H3,(H,70,85)(H,71,86)(H,72,87)
InChIKeyOTVSZVDMNFBHID-UHFFFAOYSA-N
MW1393.54 g/mol
LogP7.23
Rot. Bonds41

About [3-(2,2-dimethyloctanoyloxy)-2-hydroxypropyl] 4-[6-[3-[[[4-[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropoxy]carbonylphenoxy]carbonylamino]methyl]-5-[[[4-[3-(2,2-dimethylpropanoyloxy)-2-hydroxypropoxy]carbonylphenoxy]carbonylamino]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]benzoate

[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropyl] 4-[6-[3-[[[4-[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropoxy]carbonylphenoxy]carbonylamino]methyl]-5-[[[4-[3-(2,2-dimethylpropanoyloxy)-2-hydroxypropoxy]carbonylphenoxy]carbonylamino]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]benzoate (PubChem CID 54169252) has the molecular formula C69H96N6O24 and a molecular weight of 1393.54 g/mol. Its IUPAC name is [3-(2,2-dimethyloctanoyloxy)-2-hydroxypropyl] 4-[6-[3-[[[4-[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropoxy]carbonylphenoxy]carbonylamino]methyl]-5-[[[4-[3-(2,2-dimethylpropanoyloxy)-2-hydroxypropoxy]carbonylphenoxy]carbonylamino]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]benzoate.

Molecular Properties

Compound Name[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropyl] 4-[6-[3-[[[4-[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropoxy]carbonylphenoxy]carbonylamino]methyl]-5-[[[4-[3-(2,2-dimethylpropanoyloxy)-2-hydroxypropoxy]carbonylphenoxy]carbonylamino]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]benzoate
PubChem CID54169252
Molecular FormulaC69H96N6O24
Molecular Weight1393.54 g/mol
Exact Mass1392.65
IUPAC Name[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropyl] 4-[6-[3-[[[4-[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropoxy]carbonylphenoxy]carbonylamino]methyl]-5-[[[4-[3-(2,2-dimethylpropanoyloxy)-2-hydroxypropoxy]carbonylphenoxy]carbonylamino]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]benzoate
SMILESCCCCCCC(C)(C)C(=O)OCC(O)COC(=O)c1ccc(OC(=O)NCCCCCCn2c(=O)n(CNC(=O)Oc3ccc(C(=O)OCC(O)COC(=O)C(C)(C)C)cc3)c(=O)n(CNC(=O)Oc3ccc(C(=O)OCC(O)COC(=O)C(C)(C)CCCCCC)cc3)c2=O)cc1
InChIInChI=1S/C69H96N6O24/c1-10-12-14-18-34-68(6,7)59(83)95-42-50(77)39-92-56(80)46-22-28-52(29-23-46)97-61(85)70-36-20-16-17-21-37-73-64(88)74(44-71-62(86)98-53-30-24-47(25-31-53)55(79)91-38-49(76)41-94-58(82)67(3,4)5)66(90)75(65(73)89)45-72-63(87)99-54-32-26-48(27-33-54)57(81)93-40-51(78)43-96-60(84)69(8,9)35-19-15-13-11-2/h22-33,49-51,76-78H,10-21,34-45H2,1-9H3,(H,70,85)(H,71,86)(H,72,87)
InChIKeyOTVSZVDMNFBHID-UHFFFAOYSA-N
XLogP7.23
TPSA399.48 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds41
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001393.54
LogP ≤ 57.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze [3-(2,2-dimethyloctanoyloxy)-2-hydroxypropyl] 4-[6-[3-[[[4-[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropoxy]carbonylphenoxy]carbonylamino]methyl]-5-[[[4-[3-(2,2-dimethylpropanoyloxy)-2-hydroxypropoxy]carbonylphenoxy]carbonylamino]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]benzoate with MolForge

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Related Compounds

methyl 4-(hexylcarbamoyloxy)benzoate
CID 42646580
[2-[6-[3-[6-[[1-(2,2-dimethyloctanoyloxy)-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]hexyl]-5-[6-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propyl] 2,2-dimethyloctanoate
CID 166810432
methyl 4-[6-[(4-methoxycarbonylphenoxy)carbonylamino]hexylcarbamoyloxy]benzoate
CID 2834246
[3-[3,5-bis[2-hydroxy-3-(4-methoxybenzoyl)oxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] 4-methoxybenzoate
CID 162503771
[4-(propylcarbamoyloxy)phenyl]methyl 2,2-dimethylpropanoate
CID 58962186
[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] benzoate
CID 54296810
[4-[4-(decylcarbamoyloxy)phenyl]sulfonylphenyl] N-decylcarbamate
CID 102112450
(2-hydroxy-3-prop-2-ynoyloxypropyl) 4-(methylcarbamoyloxy)benzoate
CID 54213280
(4-aminophenyl) N-butylcarbamate
CID 126552960
[4-(2-methyloctan-2-yloxycarbonyl)phenyl] 4-methylbenzoate
CID 91549550
[4-[4-(butylcarbamoyloxy)phenyl]phenyl] N-butylcarbamate
CID 100978382
(4-ethoxyphenyl) N-[6-[(4-ethoxyphenoxy)carbonylamino]hexyl]carbamate
CID 67180754

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethyloctanoyloxy)-2-hydroxypropyl] 4-[6-[3-[[[4-[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropoxy]carbonylphenoxy]carbonylamino]methyl]-5-[[[4-[3-(2,2-dimethylpropanoyloxy)-2-hydroxypropoxy]carbonylphenoxy]carbonylamino]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]benzoate?
The IUPAC name of [3-(2,2-dimethyloctanoyloxy)-2-hydroxypropyl] 4-[6-[3-[[[4-[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropoxy]carbonylphenoxy]carbonylamino]methyl]-5-[[[4-[3-(2,2-dimethylpropanoyloxy)-2-hydroxypropoxy]carbonylphenoxy]carbonylamino]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]benzoate (CID 54169252) is [3-(2,2-dimethyloctanoyloxy)-2-hydroxypropyl] 4-[6-[3-[[[4-[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropoxy]carbonylphenoxy]carbonylamino]methyl]-5-[[[4-[3-(2,2-dimethylpropanoyloxy)-2-hydroxypropoxy]carbonylphenoxy]carbonylamino]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]benzoate.
What is the SMILES notation for [3-(2,2-dimethyloctanoyloxy)-2-hydroxypropyl] 4-[6-[3-[[[4-[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropoxy]carbonylphenoxy]carbonylamino]methyl]-5-[[[4-[3-(2,2-dimethylpropanoyloxy)-2-hydroxypropoxy]carbonylphenoxy]carbonylamino]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]benzoate?
The canonical SMILES for [3-(2,2-dimethyloctanoyloxy)-2-hydroxypropyl] 4-[6-[3-[[[4-[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropoxy]carbonylphenoxy]carbonylamino]methyl]-5-[[[4-[3-(2,2-dimethylpropanoyloxy)-2-hydroxypropoxy]carbonylphenoxy]carbonylamino]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]benzoate is CCCCCCC(C)(C)C(=O)OCC(O)COC(=O)c1ccc(OC(=O)NCCCCCCn2c(=O)n(CNC(=O)Oc3ccc(C(=O)OCC(O)COC(=O)C(C)(C)C)cc3)c(=O)n(CNC(=O)Oc3ccc(C(=O)OCC(O)COC(=O)C(C)(C)CCCCCC)cc3)c2=O)cc1.
What is the InChIKey of [3-(2,2-dimethyloctanoyloxy)-2-hydroxypropyl] 4-[6-[3-[[[4-[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropoxy]carbonylphenoxy]carbonylamino]methyl]-5-[[[4-[3-(2,2-dimethylpropanoyloxy)-2-hydroxypropoxy]carbonylphenoxy]carbonylamino]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]benzoate?
The InChIKey is OTVSZVDMNFBHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H96N6O24/c1-10-12-14-18-34-68(6,7)59(83)95-42-50(77)39-92-56(80)46-22-28-52(29-23-46)97-61(85)70-36-20-16-17-21-37-73-64(88)74(44-71-62(86)98-53-30-24-47(25-31-53)55(79)91-38-49(76)41-94-58(82)67(3,4)5)66(90)75(65(73)89)45-72-63(87)99-54-32-26-48(27-33-54)57(81)93-40-51(78)43-96-60(84)69(8,9)35-19-15-13-11-2/h22-33,49-51,76-78H,10-21,34-45H2,1-9H3,(H,70,85)(H,71,86)(H,72,87).
What are the key properties of [3-(2,2-dimethyloctanoyloxy)-2-hydroxypropyl] 4-[6-[3-[[[4-[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropoxy]carbonylphenoxy]carbonylamino]methyl]-5-[[[4-[3-(2,2-dimethylpropanoyloxy)-2-hydroxypropoxy]carbonylphenoxy]carbonylamino]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]benzoate?
[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropyl] 4-[6-[3-[[[4-[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropoxy]carbonylphenoxy]carbonylamino]methyl]-5-[[[4-[3-(2,2-dimethylpropanoyloxy)-2-hydroxypropoxy]carbonylphenoxy]carbonylamino]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]benzoate has a molecular weight of 1393.54 g/mol, XLogP of 7.23, 41 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethyloctanoyloxy)-2-hydroxypropyl] 4-[6-[3-[[[4-[3-(2,2-dimethyloctanoyloxy)-2-hydroxypropoxy]carbonylphenoxy]carbonylamino]methyl]-5-[[[4-[3-(2,2-dimethylpropanoyloxy)-2-hydroxypropoxy]carbonylphenoxy]carbonylamino]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]benzoate is sourced from PubChem (CID 54169252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).