methyl (E)-4-[5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentylamino]-4-oxobut-2-enoate

C32H48N2O4 — CID 58349005

IUPACmethyl (E)-4-[5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentylamino]-4-oxobut-2-enoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCCCCNC(=O)/C=C/C(=O)OC
InChIInChI=1S/C32H48N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-30(35)33-28-23-21-24-29-34-31(36)26-27-32(37)38-2/h4-5,7-8,10-11,13-14,16-17,19-20,26-27H,3,6,9,12,15,18,21-25,28-29H2,1-2H3,(H,33,35)(H,34,36)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-,27-26+
InChIKeyRTQUHSRGLILKBK-NJSZJYBASA-N
MW524.75 g/mol
LogP6.60
Rot. Bonds22

About methyl (E)-4-[5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentylamino]-4-oxobut-2-enoate

methyl (E)-4-[5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentylamino]-4-oxobut-2-enoate (PubChem CID 58349005) has the molecular formula C32H48N2O4 and a molecular weight of 524.75 g/mol. Its IUPAC name is methyl (E)-4-[5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentylamino]-4-oxobut-2-enoate
PubChem CID58349005
Molecular FormulaC32H48N2O4
Molecular Weight524.75 g/mol
Exact Mass524.36
IUPAC Namemethyl (E)-4-[5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentylamino]-4-oxobut-2-enoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCCCCNC(=O)/C=C/C(=O)OC
InChIInChI=1S/C32H48N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-30(35)33-28-23-21-24-29-34-31(36)26-27-32(37)38-2/h4-5,7-8,10-11,13-14,16-17,19-20,26-27H,3,6,9,12,15,18,21-25,28-29H2,1-2H3,(H,33,35)(H,34,36)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-,27-26+
InChIKeyRTQUHSRGLILKBK-NJSZJYBASA-N
XLogP6.60
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.75
LogP ≤ 56.60
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'}

Analyze methyl (E)-4-[5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentylamino]-4-oxobut-2-enoate with MolForge

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Related Compounds

(E)-methyl 4-(2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenamidoethylamino)-4-oxobut-2-enoate
CID 53255264
(E)-methyl 4-(2-(5Z,8Z,11Z,14Z,17Z)-eicosa-5,8,11,14,17-pentaenamidoethylamino)-4-oxobut-2-enoate
CID 53339944
methyl (E)-4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethylamino]-4-oxobut-2-enoate
CID 53340059
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
methyl (E)-4-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoate
CID 53340175
methyl (E)-4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-methylamino]ethylamino]-4-oxobut-2-enoate
CID 53340176
methyl (E)-4-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-methylamino]ethylamino]-4-oxobut-2-enoate
CID 53340285
(E)-ethyl 4-(2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenamidoethylamino)-4-oxobut-2-enoate
CID 53340288
ethyl (E)-4-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylamino]-4-oxobut-2-enoate
CID 53340519
ethyl (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 53340642
propan-2-yl (E)-4-oxo-7-(prop-2-enoylamino)hept-2-enoate
CID 58298919
methyl (E,4R)-4-(2-oxobutanoylamino)hept-2-enoate
CID 59869350

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentylamino]-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-[5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentylamino]-4-oxobut-2-enoate (CID 58349005) is methyl (E)-4-[5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentylamino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentylamino]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-[5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentylamino]-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)NCCCCCNC(=O)/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-4-[5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentylamino]-4-oxobut-2-enoate?
The InChIKey is RTQUHSRGLILKBK-NJSZJYBASA-N. The full InChI is InChI=1S/C32H48N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-30(35)33-28-23-21-24-29-34-31(36)26-27-32(37)38-2/h4-5,7-8,10-11,13-14,16-17,19-20,26-27H,3,6,9,12,15,18,21-25,28-29H2,1-2H3,(H,33,35)(H,34,36)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-,27-26+.
What are the key properties of methyl (E)-4-[5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentylamino]-4-oxobut-2-enoate?
methyl (E)-4-[5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentylamino]-4-oxobut-2-enoate has a molecular weight of 524.75 g/mol, XLogP of 6.60, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pentylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 58349005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).