[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

C65H118N8O14 — CID 166810432

IUPAC[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
SMILESCCCCCCC(C)(C)C(=O)OCC(CN1CC1C)OC(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)OC(COC(=O)C(C)(C)CCCCCC)CN2CC2C)c(=O)n(CCCCCCNC(=O)OC(C)(C)CCOC(C)(C)C)c1=O
InChIInChI=1S/C65H118N8O14/c1-14-16-18-26-34-63(8,9)54(74)82-48-52(46-69-44-50(69)3)85-56(76)66-37-28-20-23-31-40-71-59(79)72(61(81)73(60(71)80)42-33-25-22-30-39-68-58(78)87-65(12,13)36-43-84-62(5,6)7)41-32-24-21-29-38-67-57(77)86-53(47-70-45-51(70)4)49-83-55(75)64(10,11)35-27-19-17-15-2/h50-53H,14-49H2,1-13H3,(H,66,76)(H,67,77)(H,68,78)
InChIKeyTYAGCUOUDVDJPX-UHFFFAOYSA-N
MW1235.70 g/mol
LogP10.24
Rot. Bonds47

About [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

[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 (PubChem CID 166810432) has the molecular formula C65H118N8O14 and a molecular weight of 1235.70 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID166810432
Molecular FormulaC65H118N8O14
Molecular Weight1235.70 g/mol
Exact Mass1234.88
IUPAC Name[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
SMILESCCCCCCC(C)(C)C(=O)OCC(CN1CC1C)OC(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)OC(COC(=O)C(C)(C)CCCCCC)CN2CC2C)c(=O)n(CCCCCCNC(=O)OC(C)(C)CCOC(C)(C)C)c1=O
InChIInChI=1S/C65H118N8O14/c1-14-16-18-26-34-63(8,9)54(74)82-48-52(46-69-44-50(69)3)85-56(76)66-37-28-20-23-31-40-71-59(79)72(61(81)73(60(71)80)42-33-25-22-30-39-68-58(78)87-65(12,13)36-43-84-62(5,6)7)41-32-24-21-29-38-67-57(77)86-53(47-70-45-51(70)4)49-83-55(75)64(10,11)35-27-19-17-15-2/h50-53H,14-49H2,1-13H3,(H,66,76)(H,67,77)(H,68,78)
InChIKeyTYAGCUOUDVDJPX-UHFFFAOYSA-N
XLogP10.24
TPSA248.84 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds47
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001235.70
LogP ≤ 510.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[2-[6-[3,5-bis[6-[[1-(2,2-dimethyloctanoyloxy)-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propyl] 2,2-dimethyloctanoate;[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-[4-[[4-[[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate
CID 158621746
[1-butoxy-3-(2-methylaziridin-1-yl)propan-2-yl] N-heptylcarbamate
CID 146328207
propan-2-yl N-[6-[3,5-bis[6-[1-(2-methylaziridin-1-yl)propan-2-yloxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate
CID 166810444
nonacosan-15-yl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate
CID 142542973
[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
[2-methyl-1-(2-methylaziridin-1-yl)propan-2-yl] N-amino-N-[6-[3,5-bis[6-[[2-methyl-1-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate
CID 166679593
2,3-dioctadecoxypropyl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate
CID 138458679
2,2-dimethylpentadecanal;methanol;[2-methoxy-3-[2-[2-[2-[[2-methyl-2-(2-methylpropoxy)propoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyloxy]propyl] 2,2-dimethylpentadecanoate
CID 167473851
[1-[4-[2-[4-[2-[6-(cyclohexyloxycarbonylamino)hexylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propoxy]phenyl]propan-2-yl]phenoxy]-3-(2-methylaziridin-1-yl)propan-2-yl] N-[6-(cyclohexyloxycarbonylamino)hexyl]carbamate
CID 156808160
dotriacontan-16-yl N-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropyl]carbamate
CID 130218303
tert-butyl N-[3-(decylamino)propyl]carbamate
CID 103821957
2,3-dioctadecoxypropyl N-[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxypropyl]carbamate
CID 146204794

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCCC(C)(C)C(=O)OCC(CN1CC1C)OC(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)OC(COC(=O)C(C)(C)CCCCCC)CN2CC2C)c(=O)n(CCCCCCNC(=O)OC(C)(C)CCOC(C)(C)C)c1=O.
What is the InChIKey of [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?
The InChIKey is TYAGCUOUDVDJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H118N8O14/c1-14-16-18-26-34-63(8,9)54(74)82-48-52(46-69-44-50(69)3)85-56(76)66-37-28-20-23-31-40-71-59(79)72(61(81)73(60(71)80)42-33-25-22-30-39-68-58(78)87-65(12,13)36-43-84-62(5,6)7)41-32-24-21-29-38-67-57(77)86-53(47-70-45-51(70)4)49-83-55(75)64(10,11)35-27-19-17-15-2/h50-53H,14-49H2,1-13H3,(H,66,76)(H,67,77)(H,68,78).
What are the key properties of [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?
[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 has a molecular weight of 1235.70 g/mol, XLogP of 10.24, 47 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 166810432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).