methyl (E)-4-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoate

C29H45N3O4 — CID 53340175

IUPACmethyl (E)-4-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCNCCNC(=O)/C=C/C(=O)OC
InChIInChI=1S/C29H45N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(33)31-25-23-30-24-26-32-28(34)21-22-29(35)36-2/h4-5,7-8,10-11,13-14,16-17,21-22,30H,3,6,9,12,15,18-20,23-26H2,1-2H3,(H,31,33)(H,32,34)/b5-4-,8-7-,11-10-,14-13-,17-16-,22-21+
InChIKeyMOORVPHKOQDOPX-CXSAKVLUSA-N
MW499.70 g/mol
LogP4.46
Rot. Bonds21

About methyl (E)-4-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoate

methyl (E)-4-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoate (PubChem CID 53340175) has the molecular formula C29H45N3O4 and a molecular weight of 499.70 g/mol. Its IUPAC name is methyl (E)-4-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylamino]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]ethylamino]ethylamino]-4-oxobut-2-enoate
PubChem CID53340175
Molecular FormulaC29H45N3O4
Molecular Weight499.70 g/mol
Exact Mass499.34
IUPAC Namemethyl (E)-4-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCNCCNC(=O)/C=C/C(=O)OC
InChIInChI=1S/C29H45N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(33)31-25-23-30-24-26-32-28(34)21-22-29(35)36-2/h4-5,7-8,10-11,13-14,16-17,21-22,30H,3,6,9,12,15,18-20,23-26H2,1-2H3,(H,31,33)(H,32,34)/b5-4-,8-7-,11-10-,14-13-,17-16-,22-21+
InChIKeyMOORVPHKOQDOPX-CXSAKVLUSA-N
XLogP4.46
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.70
LogP ≤ 54.46
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-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]ethylamino]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]ethylamino]ethylamino]-4-oxobut-2-enoate (CID 53340175) is methyl (E)-4-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylamino]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]ethylamino]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]ethylamino]ethylamino]-4-oxobut-2-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCNCCNC(=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]ethylamino]ethylamino]-4-oxobut-2-enoate?
The InChIKey is MOORVPHKOQDOPX-CXSAKVLUSA-N. The full InChI is InChI=1S/C29H45N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(33)31-25-23-30-24-26-32-28(34)21-22-29(35)36-2/h4-5,7-8,10-11,13-14,16-17,21-22,30H,3,6,9,12,15,18-20,23-26H2,1-2H3,(H,31,33)(H,32,34)/b5-4-,8-7-,11-10-,14-13-,17-16-,22-21+.
What are the key properties of methyl (E)-4-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoate?
methyl (E)-4-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoate has a molecular weight of 499.70 g/mol, XLogP of 4.46, 21 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-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethylamino]ethylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 53340175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).