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

C27H40N2O4 — CID 53339944

IUPACmethyl (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)OC
InChIInChI=1S/C27H40N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(30)28-23-24-29-26(31)21-22-27(32)33-2/h4-5,7-8,10-11,13-14,16-17,21-22H,3,6,9,12,15,18-20,23-24H2,1-2H3,(H,28,30)(H,29,31)/b5-4-,8-7-,11-10-,14-13-,17-16-,22-21+
InChIKeyCDVAUFYPGYEYFU-CXSAKVLUSA-N
MW456.63 g/mol
LogP4.87
Rot. Bonds18

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

methyl (E)-4-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylamino]-4-oxobut-2-enoate (PubChem CID 53339944) has the molecular formula C27H40N2O4 and a molecular weight of 456.63 g/mol. Its IUPAC name is methyl (E)-4-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylamino]-4-oxobut-2-enoate
PubChem CID53339944
Molecular FormulaC27H40N2O4
Molecular Weight456.63 g/mol
Exact Mass456.30
IUPAC Namemethyl (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)OC
InChIInChI=1S/C27H40N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(30)28-23-24-29-26(31)21-22-27(32)33-2/h4-5,7-8,10-11,13-14,16-17,21-22H,3,6,9,12,15,18-20,23-24H2,1-2H3,(H,28,30)(H,29,31)/b5-4-,8-7-,11-10-,14-13-,17-16-,22-21+
InChIKeyCDVAUFYPGYEYFU-CXSAKVLUSA-N
XLogP4.87
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 54.87
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 methyl (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 methyl (E)-4-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylamino]-4-oxobut-2-enoate (CID 53339944) is methyl (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 methyl (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 methyl (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)OC.
What is the InChIKey of methyl (E)-4-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylamino]-4-oxobut-2-enoate?
The InChIKey is CDVAUFYPGYEYFU-CXSAKVLUSA-N. The full InChI is InChI=1S/C27H40N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(30)28-23-24-29-26(31)21-22-27(32)33-2/h4-5,7-8,10-11,13-14,16-17,21-22H,3,6,9,12,15,18-20,23-24H2,1-2H3,(H,28,30)(H,29,31)/b5-4-,8-7-,11-10-,14-13-,17-16-,22-21+.
What are the key properties of methyl (E)-4-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylamino]-4-oxobut-2-enoate?
methyl (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 456.63 g/mol, XLogP of 4.87, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (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 53339944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).