[2-(acetyloxymethyl)-2-[[2,2-bis(prop-2-enoyloxymethyl)-3-[6-[2,4,6-trioxo-3,5-bis[6-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]propoxy]methyl]-3-prop-2-enoyloxypropyl] prop-2-enoate

C98H132N6O42 — CID 135290877

IUPAC[2-(acetyloxymethyl)-2-[[2,2-bis(prop-2-enoyloxymethyl)-3-[6-[2,4,6-trioxo-3,5-bis[6-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]propoxy]methyl]-3-prop-2-enoyloxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)c(=O)n(CCCCCCNC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)c1=O)(COC(C)=O)COC(=O)C=C
InChIInChI=1S/C98H132N6O42/c1-16-73(106)130-55-93(54-129-72(15)105,56-131-74(107)17-2)48-126-51-96(63-138-81(114)24-9,64-139-82(115)25-10)69-144-87(120)99-42-36-30-33-39-45-102-90(123)103(46-40-34-31-37-43-100-88(121)145-70-97(65-140-83(116)26-11,66-141-84(117)27-12)52-127-49-94(57-132-75(108)18-3,58-133-76(109)19-4)59-134-77(110)20-5)92(125)104(91(102)124)47-41-35-32-38-44-101-89(122)146-71-98(67-142-85(118)28-13,68-143-86(119)29-14)53-128-50-95(60-135-78(111)21-6,61-136-79(112)22-7)62-137-80(113)23-8/h16-29H,1-14,30-71H2,15H3,(H,99,120)(H,100,121)(H,101,122)
InChIKeyVXOZTMQBPOUPQF-UHFFFAOYSA-N
MW2066.13 g/mol
LogP4.77
Rot. Bonds83

About [2-(acetyloxymethyl)-2-[[2,2-bis(prop-2-enoyloxymethyl)-3-[6-[2,4,6-trioxo-3,5-bis[6-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]propoxy]methyl]-3-prop-2-enoyloxypropyl] prop-2-enoate

[2-(acetyloxymethyl)-2-[[2,2-bis(prop-2-enoyloxymethyl)-3-[6-[2,4,6-trioxo-3,5-bis[6-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]propoxy]methyl]-3-prop-2-enoyloxypropyl] prop-2-enoate (PubChem CID 135290877) has the molecular formula C98H132N6O42 and a molecular weight of 2066.13 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-2-[[2,2-bis(prop-2-enoyloxymethyl)-3-[6-[2,4,6-trioxo-3,5-bis[6-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]propoxy]methyl]-3-prop-2-enoyloxypropyl] prop-2-enoate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-2-[[2,2-bis(prop-2-enoyloxymethyl)-3-[6-[2,4,6-trioxo-3,5-bis[6-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]propoxy]methyl]-3-prop-2-enoyloxypropyl] prop-2-enoate
PubChem CID135290877
Molecular FormulaC98H132N6O42
Molecular Weight2066.13 g/mol
Exact Mass2064.84
IUPAC Name[2-(acetyloxymethyl)-2-[[2,2-bis(prop-2-enoyloxymethyl)-3-[6-[2,4,6-trioxo-3,5-bis[6-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]propoxy]methyl]-3-prop-2-enoyloxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)c(=O)n(CCCCCCNC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)c1=O)(COC(C)=O)COC(=O)C=C
InChIInChI=1S/C98H132N6O42/c1-16-73(106)130-55-93(54-129-72(15)105,56-131-74(107)17-2)48-126-51-96(63-138-81(114)24-9,64-139-82(115)25-10)69-144-87(120)99-42-36-30-33-39-45-102-90(123)103(46-40-34-31-37-43-100-88(121)145-70-97(65-140-83(116)26-11,66-141-84(117)27-12)52-127-49-94(57-132-75(108)18-3,58-133-76(109)19-4)59-134-77(110)20-5)92(125)104(91(102)124)47-41-35-32-38-44-101-89(122)146-71-98(67-142-85(118)28-13,68-143-86(119)29-14)53-128-50-95(60-135-78(111)21-6,61-136-79(112)22-7)62-137-80(113)23-8/h16-29H,1-14,30-71H2,15H3,(H,99,120)(H,100,121)(H,101,122)
InChIKeyVXOZTMQBPOUPQF-UHFFFAOYSA-N
XLogP4.77
TPSA603.18 Ų
H-Bond Donors3
H-Bond Acceptors45
Rotatable Bonds83
Heavy Atoms146
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002066.13
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-(acetyloxymethyl)-2-[[2,2-bis(prop-2-enoyloxymethyl)-3-[6-[2,4,6-trioxo-3,5-bis[6-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]propoxy]methyl]-3-prop-2-enoyloxypropyl] prop-2-enoate with MolForge

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Related Compounds

[2-[[2-[6-[2,2-bis[6-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]hexylcarbamoyloxymethyl]butoxycarbonylamino]hexylcarbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 170013040
2-[6-[3,5-bis(6-acetamidohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethyl prop-2-enoate
CID 20801392
2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[2,4,6-trioxo-3,5-bis[6-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 102032461
2-[6-[3-[6-(ethoxycarbonylamino)hexyl]-2,4,6-trioxo-5-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethyl prop-2-enoate
CID 20801395
[2,2-bis(prop-2-enoyloxymethyl)-3-[2-(prop-2-enoyloxymethyl)-3-(3-trimethoxysilylpropylcarbamoyloxy)-2-(3-trimethoxysilylpropylcarbamoyloxymethyl)propoxy]propyl] prop-2-enoate
CID 154506639
2-prop-2-enoyloxyethyl 8-[3-[6-(ethoxycarbonylamino)hexyl]-2,4,6-trioxo-5-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]octanoate
CID 58291285
but-3-en-2-one;prop-2-enal;2-[3-(2-prop-2-enoyloxyethoxy)-2-[2-[6-[2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethoxycarbonylamino]hexylcarbamoyloxy]ethoxymethyl]-2-(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl prop-2-enoate
CID 144520920
[2-[6-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-5-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate
CID 126493099
2-[2-[2,4,6-trioxo-3,5-bis[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethoxycarbonylamino]ethyl prop-2-enoate
CID 58984201
4-[6-[3,5-bis[6-(2-ethylhexoxycarbonylamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]butyl prop-2-enoate
CID 102023738
2-prop-2-enoyloxyethyl 8-[2,4,6-trioxo-3-[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]-5-[6-(1-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]octanoate
CID 58291281
[2-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propylcarbamoyloxymethyl]-5-oxo-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]hept-6-enyl] prop-2-enoate
CID 158985965

Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-2-[[2,2-bis(prop-2-enoyloxymethyl)-3-[6-[2,4,6-trioxo-3,5-bis[6-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]propoxy]methyl]-3-prop-2-enoyloxypropyl] prop-2-enoate?
The IUPAC name of [2-(acetyloxymethyl)-2-[[2,2-bis(prop-2-enoyloxymethyl)-3-[6-[2,4,6-trioxo-3,5-bis[6-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]propoxy]methyl]-3-prop-2-enoyloxypropyl] prop-2-enoate (CID 135290877) is [2-(acetyloxymethyl)-2-[[2,2-bis(prop-2-enoyloxymethyl)-3-[6-[2,4,6-trioxo-3,5-bis[6-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]propoxy]methyl]-3-prop-2-enoyloxypropyl] prop-2-enoate.
What is the SMILES notation for [2-(acetyloxymethyl)-2-[[2,2-bis(prop-2-enoyloxymethyl)-3-[6-[2,4,6-trioxo-3,5-bis[6-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]propoxy]methyl]-3-prop-2-enoyloxypropyl] prop-2-enoate?
The canonical SMILES for [2-(acetyloxymethyl)-2-[[2,2-bis(prop-2-enoyloxymethyl)-3-[6-[2,4,6-trioxo-3,5-bis[6-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]propoxy]methyl]-3-prop-2-enoyloxypropyl] prop-2-enoate is C=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)c(=O)n(CCCCCCNC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)c1=O)(COC(C)=O)COC(=O)C=C.
What is the InChIKey of [2-(acetyloxymethyl)-2-[[2,2-bis(prop-2-enoyloxymethyl)-3-[6-[2,4,6-trioxo-3,5-bis[6-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]propoxy]methyl]-3-prop-2-enoyloxypropyl] prop-2-enoate?
The InChIKey is VXOZTMQBPOUPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H132N6O42/c1-16-73(106)130-55-93(54-129-72(15)105,56-131-74(107)17-2)48-126-51-96(63-138-81(114)24-9,64-139-82(115)25-10)69-144-87(120)99-42-36-30-33-39-45-102-90(123)103(46-40-34-31-37-43-100-88(121)145-70-97(65-140-83(116)26-11,66-141-84(117)27-12)52-127-49-94(57-132-75(108)18-3,58-133-76(109)19-4)59-134-77(110)20-5)92(125)104(91(102)124)47-41-35-32-38-44-101-89(122)146-71-98(67-142-85(118)28-13,68-143-86(119)29-14)53-128-50-95(60-135-78(111)21-6,61-136-79(112)22-7)62-137-80(113)23-8/h16-29H,1-14,30-71H2,15H3,(H,99,120)(H,100,121)(H,101,122).
What are the key properties of [2-(acetyloxymethyl)-2-[[2,2-bis(prop-2-enoyloxymethyl)-3-[6-[2,4,6-trioxo-3,5-bis[6-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]propoxy]methyl]-3-prop-2-enoyloxypropyl] prop-2-enoate?
[2-(acetyloxymethyl)-2-[[2,2-bis(prop-2-enoyloxymethyl)-3-[6-[2,4,6-trioxo-3,5-bis[6-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]propoxy]methyl]-3-prop-2-enoyloxypropyl] prop-2-enoate has a molecular weight of 2066.13 g/mol, XLogP of 4.77, 83 rotatable bonds, 3 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-2-[[2,2-bis(prop-2-enoyloxymethyl)-3-[6-[2,4,6-trioxo-3,5-bis[6-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]propoxy]methyl]-3-prop-2-enoyloxypropyl] prop-2-enoate is sourced from PubChem (CID 135290877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).