ethyl (E)-4-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylamino]-4-oxobut-2-enoate

C28H42N2O4 — CID 53340519

IUPACethyl (E)-4-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylamino]-4-oxobut-2-enoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCNC(=O)/C=C/C(=O)OCC
InChIInChI=1S/C28H42N2O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)29-24-25-30-27(32)22-23-28(33)34-4-2/h5-6,8-9,11-12,14-15,17-18,22-23H,3-4,7,10,13,16,19-21,24-25H2,1-2H3,(H,29,31)(H,30,32)/b6-5-,9-8-,12-11-,15-14-,18-17-,23-22+
InChIKeyJSXSFRZTXHZNSC-MHYYZSRASA-N
MW470.65 g/mol
LogP5.26
Rot. Bonds19

About ethyl (E)-4-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylamino]-4-oxobut-2-enoate

ethyl (E)-4-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylamino]-4-oxobut-2-enoate (PubChem CID 53340519) has the molecular formula C28H42N2O4 and a molecular weight of 470.65 g/mol. Its IUPAC name is ethyl (E)-4-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylamino]-4-oxobut-2-enoate
PubChem CID53340519
Molecular FormulaC28H42N2O4
Molecular Weight470.65 g/mol
Exact Mass470.31
IUPAC Nameethyl (E)-4-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylamino]-4-oxobut-2-enoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCNC(=O)/C=C/C(=O)OCC
InChIInChI=1S/C28H42N2O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)29-24-25-30-27(32)22-23-28(33)34-4-2/h5-6,8-9,11-12,14-15,17-18,22-23H,3-4,7,10,13,16,19-21,24-25H2,1-2H3,(H,29,31)(H,30,32)/b6-5-,9-8-,12-11-,15-14-,18-17-,23-22+
InChIKeyJSXSFRZTXHZNSC-MHYYZSRASA-N
XLogP5.26
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylamino]-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylamino]-4-oxobut-2-enoate (CID 53340519) is ethyl (E)-4-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylamino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylamino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylamino]-4-oxobut-2-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCNC(=O)/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-4-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylamino]-4-oxobut-2-enoate?
The InChIKey is JSXSFRZTXHZNSC-MHYYZSRASA-N. The full InChI is InChI=1S/C28H42N2O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(31)29-24-25-30-27(32)22-23-28(33)34-4-2/h5-6,8-9,11-12,14-15,17-18,22-23H,3-4,7,10,13,16,19-21,24-25H2,1-2H3,(H,29,31)(H,30,32)/b6-5-,9-8-,12-11-,15-14-,18-17-,23-22+.
What are the key properties of ethyl (E)-4-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylamino]-4-oxobut-2-enoate?
ethyl (E)-4-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylamino]-4-oxobut-2-enoate has a molecular weight of 470.65 g/mol, XLogP of 5.26, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 53340519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).