methyl (E)-4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoate

C31H47N3O4 — CID 53340174

IUPACmethyl (E)-4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNCCNC(=O)/C=C/C(=O)OC
InChIInChI=1S/C31H47N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(35)33-27-25-32-26-28-34-30(36)23-24-31(37)38-2/h4-5,7-8,10-11,13-14,16-17,19-20,23-24,32H,3,6,9,12,15,18,21-22,25-28H2,1-2H3,(H,33,35)(H,34,36)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-,24-23+
InChIKeyLZZDVNQMCWDZAI-CKDYJQHLSA-N
MW525.73 g/mol
LogP5.02
Rot. Bonds22

About methyl (E)-4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoate

methyl (E)-4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoate (PubChem CID 53340174) has the molecular formula C31H47N3O4 and a molecular weight of 525.73 g/mol. Its IUPAC name is methyl (E)-4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoate
PubChem CID53340174
Molecular FormulaC31H47N3O4
Molecular Weight525.73 g/mol
Exact Mass525.36
IUPAC Namemethyl (E)-4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNCCNC(=O)/C=C/C(=O)OC
InChIInChI=1S/C31H47N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(35)33-27-25-32-26-28-34-30(36)23-24-31(37)38-2/h4-5,7-8,10-11,13-14,16-17,19-20,23-24,32H,3,6,9,12,15,18,21-22,25-28H2,1-2H3,(H,33,35)(H,34,36)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-,24-23+
InChIKeyLZZDVNQMCWDZAI-CKDYJQHLSA-N
XLogP5.02
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.73
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze methyl (E)-4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoate (CID 53340174) is methyl (E)-4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNCCNC(=O)/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoate?
The InChIKey is LZZDVNQMCWDZAI-CKDYJQHLSA-N. The full InChI is InChI=1S/C31H47N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(35)33-27-25-32-26-28-34-30(36)23-24-31(37)38-2/h4-5,7-8,10-11,13-14,16-17,19-20,23-24,32H,3,6,9,12,15,18,21-22,25-28H2,1-2H3,(H,33,35)(H,34,36)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-,24-23+.
What are the key properties of methyl (E)-4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoate?
methyl (E)-4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoate has a molecular weight of 525.73 g/mol, XLogP of 5.02, 22 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 53340174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).