[17-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-4-oxoheptadecyl] 2-methylprop-2-enoate

C28H48N2O6 — CID 161284474

IUPAC[17-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-4-oxoheptadecyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(=O)CCCCCCCCCCCCCNC(=O)NCCOC(=O)C(=C)C
InChIInChI=1S/C28H48N2O6/c1-23(2)26(32)35-21-16-18-25(31)17-14-12-10-8-6-5-7-9-11-13-15-19-29-28(34)30-20-22-36-27(33)24(3)4/h1,3,5-22H2,2,4H3,(H2,29,30,34)
InChIKeyBGPLKCDVUTYVBR-UHFFFAOYSA-N
MW508.70 g/mol
LogP5.55
Rot. Bonds23

About [17-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-4-oxoheptadecyl] 2-methylprop-2-enoate

[17-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-4-oxoheptadecyl] 2-methylprop-2-enoate (PubChem CID 161284474) has the molecular formula C28H48N2O6 and a molecular weight of 508.70 g/mol. Its IUPAC name is [17-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-4-oxoheptadecyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[17-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-4-oxoheptadecyl] 2-methylprop-2-enoate
PubChem CID161284474
Molecular FormulaC28H48N2O6
Molecular Weight508.70 g/mol
Exact Mass508.35
IUPAC Name[17-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-4-oxoheptadecyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(=O)CCCCCCCCCCCCCNC(=O)NCCOC(=O)C(=C)C
InChIInChI=1S/C28H48N2O6/c1-23(2)26(32)35-21-16-18-25(31)17-14-12-10-8-6-5-7-9-11-13-15-19-29-28(34)30-20-22-36-27(33)24(3)4/h1,3,5-22H2,2,4H3,(H2,29,30,34)
InChIKeyBGPLKCDVUTYVBR-UHFFFAOYSA-N
XLogP5.55
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.70
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[dimethyl-[3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]propyl]silyl]propylcarbamoylamino]ethyl 2-methylprop-2-enoate
CID 158258560
3-(3-methoxypropylcarbamoylamino)propyl 2-methylprop-2-enoate
CID 169159810
2-(6-diethylphosphoryloxyhexylcarbamoylamino)ethyl 2-methylprop-2-enoate
CID 174905152
[5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2-oxopentyl]phosphonic acid
CID 122396505
3-acetamidopropyl 2-methylprop-2-enoate
CID 15055173
2-[(methoxycarbonylamino)carbamoylamino]ethyl 2-methylprop-2-enoate
CID 166799947
6-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]hexanoic acid
CID 143847677
10-[3-(2-methylprop-2-enoyloxy)propylamino]-10-oxodecanoic acid
CID 118143869
8-[3-(2-methylprop-2-enoyloxy)propylamino]-8-oxooctanoic acid
CID 118143504
[7-[11-[dimethoxy(methyl)silyl]undecyl-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyl]amino]-4-oxoheptyl] 2-methylprop-2-enoate
CID 157495574
ethyl (2S)-6-[[10-[[(5S)-6-ethoxy-5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-6-oxohexyl]amino]-10-oxodecanoyl]amino]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]hexanoate
CID 101124924
7-methyloct-7-enyl 2-methylprop-2-enoate
CID 54224103

Frequently Asked Questions

What is the IUPAC name of [17-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-4-oxoheptadecyl] 2-methylprop-2-enoate?
The IUPAC name of [17-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-4-oxoheptadecyl] 2-methylprop-2-enoate (CID 161284474) is [17-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-4-oxoheptadecyl] 2-methylprop-2-enoate.
What is the SMILES notation for [17-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-4-oxoheptadecyl] 2-methylprop-2-enoate?
The canonical SMILES for [17-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-4-oxoheptadecyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCCC(=O)CCCCCCCCCCCCCNC(=O)NCCOC(=O)C(=C)C.
What is the InChIKey of [17-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-4-oxoheptadecyl] 2-methylprop-2-enoate?
The InChIKey is BGPLKCDVUTYVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N2O6/c1-23(2)26(32)35-21-16-18-25(31)17-14-12-10-8-6-5-7-9-11-13-15-19-29-28(34)30-20-22-36-27(33)24(3)4/h1,3,5-22H2,2,4H3,(H2,29,30,34).
What are the key properties of [17-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-4-oxoheptadecyl] 2-methylprop-2-enoate?
[17-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-4-oxoheptadecyl] 2-methylprop-2-enoate has a molecular weight of 508.70 g/mol, XLogP of 5.55, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [17-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-4-oxoheptadecyl] 2-methylprop-2-enoate is sourced from PubChem (CID 161284474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).