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

C32H49N3O4 — CID 53340176

IUPACmethyl (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
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCN(C)CCNC(=O)/C=C/C(=O)OC
InChIInChI=1S/C32H49N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30(36)33-26-28-35(2)29-27-34-31(37)24-25-32(38)39-3/h5-6,8-9,11-12,14-15,17-18,20-21,24-25H,4,7,10,13,16,19,22-23,26-29H2,1-3H3,(H,33,36)(H,34,37)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,25-24+
InChIKeyNBGHIEIPZJVZSC-VBRNPVKNSA-N
MW539.76 g/mol
LogP5.36
Rot. Bonds22

About 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

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 (PubChem CID 53340176) has the molecular formula C32H49N3O4 and a molecular weight of 539.76 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]ethyl-methylamino]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]ethyl-methylamino]ethylamino]-4-oxobut-2-enoate
PubChem CID53340176
Molecular FormulaC32H49N3O4
Molecular Weight539.76 g/mol
Exact Mass539.37
IUPAC Namemethyl (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
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCN(C)CCNC(=O)/C=C/C(=O)OC
InChIInChI=1S/C32H49N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30(36)33-26-28-35(2)29-27-34-31(37)24-25-32(38)39-3/h5-6,8-9,11-12,14-15,17-18,20-21,24-25H,4,7,10,13,16,19,22-23,26-29H2,1-3H3,(H,33,36)(H,34,37)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,25-24+
InChIKeyNBGHIEIPZJVZSC-VBRNPVKNSA-N
XLogP5.36
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.76
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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]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-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-methylamino]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]ethyl-methylamino]ethylamino]-4-oxobut-2-enoate (CID 53340176) is 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.
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]ethyl-methylamino]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]ethyl-methylamino]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)NCCN(C)CCNC(=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]ethyl-methylamino]ethylamino]-4-oxobut-2-enoate?
The InChIKey is NBGHIEIPZJVZSC-VBRNPVKNSA-N. The full InChI is InChI=1S/C32H49N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30(36)33-26-28-35(2)29-27-34-31(37)24-25-32(38)39-3/h5-6,8-9,11-12,14-15,17-18,20-21,24-25H,4,7,10,13,16,19,22-23,26-29H2,1-3H3,(H,33,36)(H,34,37)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,25-24+.
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]ethyl-methylamino]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]ethyl-methylamino]ethylamino]-4-oxobut-2-enoate has a molecular weight of 539.76 g/mol, XLogP of 5.36, 22 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-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-methylamino]ethylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 53340176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).