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

C30H47N3O4 — CID 53340285

IUPACmethyl (E)-4-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-methylamino]ethylamino]-4-oxobut-2-enoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCN(C)CCNC(=O)/C=C/C(=O)OC
InChIInChI=1S/C30H47N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(34)31-24-26-33(2)27-25-32-29(35)22-23-30(36)37-3/h5-6,8-9,11-12,14-15,17-18,22-23H,4,7,10,13,16,19-21,24-27H2,1-3H3,(H,31,34)(H,32,35)/b6-5-,9-8-,12-11-,15-14-,18-17-,23-22+
InChIKeyJZQCJDDMLSFOPL-MHYYZSRASA-N
MW513.72 g/mol
LogP4.80
Rot. Bonds21

About 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

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 (PubChem CID 53340285) has the molecular formula C30H47N3O4 and a molecular weight of 513.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (E)-4-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-methylamino]ethylamino]-4-oxobut-2-enoate
PubChem CID53340285
Molecular FormulaC30H47N3O4
Molecular Weight513.72 g/mol
Exact Mass513.36
IUPAC Namemethyl (E)-4-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-methylamino]ethylamino]-4-oxobut-2-enoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCN(C)CCNC(=O)/C=C/C(=O)OC
InChIInChI=1S/C30H47N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(34)31-24-26-33(2)27-25-32-29(35)22-23-30(36)37-3/h5-6,8-9,11-12,14-15,17-18,22-23H,4,7,10,13,16,19-21,24-27H2,1-3H3,(H,31,34)(H,32,35)/b6-5-,9-8-,12-11-,15-14-,18-17-,23-22+
InChIKeyJZQCJDDMLSFOPL-MHYYZSRASA-N
XLogP4.80
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.72
LogP ≤ 54.80
H-Bond Donors ≤ 52
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-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-methylamino]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-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl-methylamino]ethylamino]-4-oxobut-2-enoate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCN(C)CCNC(=O)/C=C/C(=O)OC.
What is the InChIKey of 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?
The InChIKey is JZQCJDDMLSFOPL-MHYYZSRASA-N. The full InChI is InChI=1S/C30H47N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(34)31-24-26-33(2)27-25-32-29(35)22-23-30(36)37-3/h5-6,8-9,11-12,14-15,17-18,22-23H,4,7,10,13,16,19-21,24-27H2,1-3H3,(H,31,34)(H,32,35)/b6-5-,9-8-,12-11-,15-14-,18-17-,23-22+.
What are the key properties of 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?
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 has a molecular weight of 513.72 g/mol, XLogP of 4.80, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53340285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).