[2-(octadecanoylamino)-3-(octadecylamino)-3-oxopropyl] 2-methylprop-2-enoate

C43H82N2O4 — CID 126747625

IUPAC[2-(octadecanoylamino)-3-(octadecylamino)-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(NC(=O)CCCCCCCCCCCCCCCCC)C(=O)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H82N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44-42(47)40(38-49-43(48)39(3)4)45-41(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h40H,3,5-38H2,1-2,4H3,(H,44,47)(H,45,46)
InChIKeyRRVWZPYDUDSMOM-UHFFFAOYSA-N
MW691.14 g/mol
LogP12.23
Rot. Bonds38

About [2-(octadecanoylamino)-3-(octadecylamino)-3-oxopropyl] 2-methylprop-2-enoate

[2-(octadecanoylamino)-3-(octadecylamino)-3-oxopropyl] 2-methylprop-2-enoate (PubChem CID 126747625) has the molecular formula C43H82N2O4 and a molecular weight of 691.14 g/mol. Its IUPAC name is [2-(octadecanoylamino)-3-(octadecylamino)-3-oxopropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(octadecanoylamino)-3-(octadecylamino)-3-oxopropyl] 2-methylprop-2-enoate
PubChem CID126747625
Molecular FormulaC43H82N2O4
Molecular Weight691.14 g/mol
Exact Mass690.63
IUPAC Name[2-(octadecanoylamino)-3-(octadecylamino)-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(NC(=O)CCCCCCCCCCCCCCCCC)C(=O)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H82N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44-42(47)40(38-49-43(48)39(3)4)45-41(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h40H,3,5-38H2,1-2,4H3,(H,44,47)(H,45,46)
InChIKeyRRVWZPYDUDSMOM-UHFFFAOYSA-N
XLogP12.23
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.14
LogP ≤ 512.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of [2-(octadecanoylamino)-3-(octadecylamino)-3-oxopropyl] 2-methylprop-2-enoate?
The IUPAC name of [2-(octadecanoylamino)-3-(octadecylamino)-3-oxopropyl] 2-methylprop-2-enoate (CID 126747625) is [2-(octadecanoylamino)-3-(octadecylamino)-3-oxopropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-(octadecanoylamino)-3-(octadecylamino)-3-oxopropyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-(octadecanoylamino)-3-(octadecylamino)-3-oxopropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(NC(=O)CCCCCCCCCCCCCCCCC)C(=O)NCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [2-(octadecanoylamino)-3-(octadecylamino)-3-oxopropyl] 2-methylprop-2-enoate?
The InChIKey is RRVWZPYDUDSMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H82N2O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44-42(47)40(38-49-43(48)39(3)4)45-41(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h40H,3,5-38H2,1-2,4H3,(H,44,47)(H,45,46).
What are the key properties of [2-(octadecanoylamino)-3-(octadecylamino)-3-oxopropyl] 2-methylprop-2-enoate?
[2-(octadecanoylamino)-3-(octadecylamino)-3-oxopropyl] 2-methylprop-2-enoate has a molecular weight of 691.14 g/mol, XLogP of 12.23, 38 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(octadecanoylamino)-3-(octadecylamino)-3-oxopropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 126747625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).