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

C41H62N4O15 — CID 58291281

IUPAC2-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
SMILESC=CC(=O)OCCOC(=O)CCCCCCCn1c(=O)n(CCCCCCCC(=O)OCCOC(=O)C=C)c(=O)n(CCCCCCNC(=O)OC(C)OC(=O)C=C)c1=O
InChIInChI=1S/C41H62N4O15/c1-5-33(46)55-28-30-57-36(49)22-16-10-8-13-19-25-43-39(52)44(26-20-14-9-11-17-23-37(50)58-31-29-56-34(47)6-2)41(54)45(40(43)53)27-21-15-12-18-24-42-38(51)60-32(4)59-35(48)7-3/h5-7,32H,1-3,8-31H2,4H3,(H,42,51)
InChIKeyUAGYDZHFVVPZJY-UHFFFAOYSA-N
MW850.96 g/mol
LogP3.76
Rot. Bonds34

About 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

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 (PubChem CID 58291281) has the molecular formula C41H62N4O15 and a molecular weight of 850.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID58291281
Molecular FormulaC41H62N4O15
Molecular Weight850.96 g/mol
Exact Mass850.42
IUPAC Name2-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
SMILESC=CC(=O)OCCOC(=O)CCCCCCCn1c(=O)n(CCCCCCCC(=O)OCCOC(=O)C=C)c(=O)n(CCCCCCNC(=O)OC(C)OC(=O)C=C)c1=O
InChIInChI=1S/C41H62N4O15/c1-5-33(46)55-28-30-57-36(49)22-16-10-8-13-19-25-43-39(52)44(26-20-14-9-11-17-23-37(50)58-31-29-56-34(47)6-2)41(54)45(40(43)53)27-21-15-12-18-24-42-38(51)60-32(4)59-35(48)7-3/h5-7,32H,1-3,8-31H2,4H3,(H,42,51)
InChIKeyUAGYDZHFVVPZJY-UHFFFAOYSA-N
XLogP3.76
TPSA235.83 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.96
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-[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-prop-2-enoyloxyethyl 8-[2,4,6-trioxo-3-(8-oxo-10-prop-2-enoyloxydecyl)-5-[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]-1,3,5-triazinan-1-yl]octanoate
CID 158088040
[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
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-[2,4,6-trioxo-3,5-bis(2-prop-2-enoyloxyethyl)-1,3,5-triazinan-1-yl]ethyl 3-prop-2-enoyloxypropanoate
CID 145340040
2-[6-[[4,6-dioxo-3,5-bis[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-oxadiazinan-2-ylidene]amino]hexylcarbamoyloxy]ethyl prop-2-enoate
CID 23541097
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
1-(propylcarbamoyloxy)ethyl prop-2-enoate
CID 155100969
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)OCCOC(=O)CCCCCCCn1c(=O)n(CCCCCCCC(=O)OCCOC(=O)C=C)c(=O)n(CCCCCCNC(=O)OC(C)OC(=O)C=C)c1=O.
What is the InChIKey of 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?
The InChIKey is UAGYDZHFVVPZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62N4O15/c1-5-33(46)55-28-30-57-36(49)22-16-10-8-13-19-25-43-39(52)44(26-20-14-9-11-17-23-37(50)58-31-29-56-34(47)6-2)41(54)45(40(43)53)27-21-15-12-18-24-42-38(51)60-32(4)59-35(48)7-3/h5-7,32H,1-3,8-31H2,4H3,(H,42,51).
What are the key properties of 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?
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 has a molecular weight of 850.96 g/mol, XLogP of 3.76, 34 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58291281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).