methyl 4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-(3-piperazin-1-ylpropyl)amino]ethylamino]-4-oxobut-2-enoate

C38H61N5O4 — CID 67311419

IUPACmethyl 4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-(3-piperazin-1-ylpropyl)amino]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(CCCN1CCNCC1)CCNC(=O)C=CC(=O)OC
InChIInChI=1S/C38H61N5O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-36(44)40-28-34-43(31-22-30-42-32-26-39-27-33-42)35-29-41-37(45)24-25-38(46)47-2/h4-5,7-8,10-11,13-14,16-17,19-20,24-25,39H,3,6,9,12,15,18,21-23,26-35H2,1-2H3,(H,40,44)(H,41,45)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-,25-24?
InChIKeyIPRNNXAEGGHKCN-VXJOLSBDSA-N
MW651.94 g/mol
LogP5.02
Rot. Bonds26

About methyl 4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-(3-piperazin-1-ylpropyl)amino]ethylamino]-4-oxobut-2-enoate

methyl 4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-(3-piperazin-1-ylpropyl)amino]ethylamino]-4-oxobut-2-enoate (PubChem CID 67311419) has the molecular formula C38H61N5O4 and a molecular weight of 651.94 g/mol. Its IUPAC name is methyl 4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-(3-piperazin-1-ylpropyl)amino]ethylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-(3-piperazin-1-ylpropyl)amino]ethylamino]-4-oxobut-2-enoate
PubChem CID67311419
Molecular FormulaC38H61N5O4
Molecular Weight651.94 g/mol
Exact Mass651.47
IUPAC Namemethyl 4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-(3-piperazin-1-ylpropyl)amino]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(CCCN1CCNCC1)CCNC(=O)C=CC(=O)OC
InChIInChI=1S/C38H61N5O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-36(44)40-28-34-43(31-22-30-42-32-26-39-27-33-42)35-29-41-37(45)24-25-38(46)47-2/h4-5,7-8,10-11,13-14,16-17,19-20,24-25,39H,3,6,9,12,15,18,21-23,26-35H2,1-2H3,(H,40,44)(H,41,45)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-,25-24?
InChIKeyIPRNNXAEGGHKCN-VXJOLSBDSA-N
XLogP5.02
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.94
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-(3-piperazin-1-ylpropyl)amino]ethylamino]-4-oxobut-2-enoate with MolForge

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Related Compounds

methyl (E)-4-[[5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-hydroxypentyl]amino]-4-oxobut-2-enoate
CID 87351263
4-[[3-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-piperazin-1-ylpropyl]amino]-4-oxobut-2-enoic acid
CID 123519386
(2S)-2-(docosa-4,7,10,13,16,19-hexaenoylamino)-6-[(4-methoxy-4-oxobut-2-enoyl)amino]hexanoic acid
CID 123461309
methyl (E)-4-[[1-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylpropan-2-yl]amino]-4-oxobut-2-enoate
CID 71509013
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 53374072
(E)-4-[2-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)ethylamino]ethylamino]-4-oxobut-2-enoic acid
CID 129202482
piperazin-1-ylmethyl docosa-4,7,10,13,16,19-hexaenoate
CID 123262993
N-(3-piperazin-1-ylpropyl)pent-4-enamide
CID 62679296
1,3-dihydroxypropan-2-yl 6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate
CID 87351477
1,3-dihydroxypropan-2-yl 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-6-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate
CID 87351195
methyl (E)-4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-piperidin-4-ylamino]-4-oxobut-2-enoate
CID 67310649
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[2-[[(E)-but-2-enoyl]amino]ethyldisulfanyl]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 58348982

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-(3-piperazin-1-ylpropyl)amino]ethylamino]-4-oxobut-2-enoate?
The IUPAC name of methyl 4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-(3-piperazin-1-ylpropyl)amino]ethylamino]-4-oxobut-2-enoate (CID 67311419) is methyl 4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-(3-piperazin-1-ylpropyl)amino]ethylamino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl 4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-(3-piperazin-1-ylpropyl)amino]ethylamino]-4-oxobut-2-enoate?
The canonical SMILES for methyl 4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-(3-piperazin-1-ylpropyl)amino]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(CCCN1CCNCC1)CCNC(=O)C=CC(=O)OC.
What is the InChIKey of methyl 4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-(3-piperazin-1-ylpropyl)amino]ethylamino]-4-oxobut-2-enoate?
The InChIKey is IPRNNXAEGGHKCN-VXJOLSBDSA-N. The full InChI is InChI=1S/C38H61N5O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-36(44)40-28-34-43(31-22-30-42-32-26-39-27-33-42)35-29-41-37(45)24-25-38(46)47-2/h4-5,7-8,10-11,13-14,16-17,19-20,24-25,39H,3,6,9,12,15,18,21-23,26-35H2,1-2H3,(H,40,44)(H,41,45)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-,25-24?.
What are the key properties of methyl 4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-(3-piperazin-1-ylpropyl)amino]ethylamino]-4-oxobut-2-enoate?
methyl 4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-(3-piperazin-1-ylpropyl)amino]ethylamino]-4-oxobut-2-enoate has a molecular weight of 651.94 g/mol, XLogP of 5.02, 26 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl-(3-piperazin-1-ylpropyl)amino]ethylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 67311419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).