(5E,8E,11E,14E,17E)-N-[2-[methyl-[2-[[(E)-4-(6-methyl-3-pyridinyl)but-3-enoyl]amino]ethyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide

C35H52N4O2 — CID 88959620

IUPAC(5E,8E,11E,14E,17E)-N-[2-[methyl-[2-[[(E)-4-(6-methyl-3-pyridinyl)but-3-enoyl]amino]ethyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)NCCN(C)CCNC(=O)C/C=C/c1ccc(C)nc1
InChIInChI=1S/C35H52N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-34(40)36-27-29-39(3)30-28-37-35(41)24-21-22-33-26-25-32(2)38-31-33/h5-6,8-9,11-12,14-15,17-18,21-22,25-26,31H,4,7,10,13,16,19-20,23-24,27-30H2,1-3H3,(H,36,40)(H,37,41)/b6-5+,9-8+,12-11+,15-14+,18-17+,22-21+
InChIKeyVUYIHUOCNBZTPW-AMRSRMMXSA-N
MW560.83 g/mol
LogP6.88
Rot. Bonds22

About (5E,8E,11E,14E,17E)-N-[2-[methyl-[2-[[(E)-4-(6-methyl-3-pyridinyl)but-3-enoyl]amino]ethyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide

(5E,8E,11E,14E,17E)-N-[2-[methyl-[2-[[(E)-4-(6-methyl-3-pyridinyl)but-3-enoyl]amino]ethyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide (PubChem CID 88959620) has the molecular formula C35H52N4O2 and a molecular weight of 560.83 g/mol. Its IUPAC name is (5E,8E,11E,14E,17E)-N-[2-[methyl-[2-[[(E)-4-(6-methyl-3-pyridinyl)but-3-enoyl]amino]ethyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide.

Molecular Properties

Compound Name(5E,8E,11E,14E,17E)-N-[2-[methyl-[2-[[(E)-4-(6-methyl-3-pyridinyl)but-3-enoyl]amino]ethyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
PubChem CID88959620
Molecular FormulaC35H52N4O2
Molecular Weight560.83 g/mol
Exact Mass560.41
IUPAC Name(5E,8E,11E,14E,17E)-N-[2-[methyl-[2-[[(E)-4-(6-methyl-3-pyridinyl)but-3-enoyl]amino]ethyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)NCCN(C)CCNC(=O)C/C=C/c1ccc(C)nc1
InChIInChI=1S/C35H52N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-34(40)36-27-29-39(3)30-28-37-35(41)24-21-22-33-26-25-32(2)38-31-33/h5-6,8-9,11-12,14-15,17-18,21-22,25-26,31H,4,7,10,13,16,19-20,23-24,27-30H2,1-3H3,(H,36,40)(H,37,41)/b6-5+,9-8+,12-11+,15-14+,18-17+,22-21+
InChIKeyVUYIHUOCNBZTPW-AMRSRMMXSA-N
XLogP6.88
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.83
LogP ≤ 56.88
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'}

Analyze (5E,8E,11E,14E,17E)-N-[2-[methyl-[2-[[(E)-4-(6-methyl-3-pyridinyl)but-3-enoyl]amino]ethyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide with MolForge

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

Launch Full Analysis

Related Compounds

(5Z,8Z,11Z,14Z,17Z)-N-[5-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]pentyl]icosa-5,8,11,14,17-pentaenamide
CID 70799726
(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 53374375
(5Z,8Z,11Z,14Z,17Z)-N-(2-aminoethyl)icosa-5,8,11,14,17-pentaenamide
CID 86696154
(5Z,8Z,11Z,14Z,17Z)-N-[2-[2-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]ethyl-methylamino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 71465585
(5Z,8Z,17Z)-N-(2-acetamidoethyl)icosa-5,8,11,14,17-pentaenamide
CID 90031560
N-(2-acetamidoethyl)icosa-5,8,11,14,17-pentaenamide
CID 140637385
(9Z,12Z,15Z)-N-[3-(dimethylamino)propyl]octadeca-9,12,15-trienamide
CID 155472776
N-[2-(dimethylamino)ethyl]icosa-5,8,11,14-tetraenamide
CID 90799931
N-[4-(icosa-5,8,11,14,17-pentaenoylamino)butyl]pyridine-3-carboxamide
CID 123426220
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[methyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]ethyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 53378535
N-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyl]pyrimidine-4-carboxamide
CID 123694479
(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

Frequently Asked Questions

What is the IUPAC name of (5E,8E,11E,14E,17E)-N-[2-[methyl-[2-[[(E)-4-(6-methyl-3-pyridinyl)but-3-enoyl]amino]ethyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide?
The IUPAC name of (5E,8E,11E,14E,17E)-N-[2-[methyl-[2-[[(E)-4-(6-methyl-3-pyridinyl)but-3-enoyl]amino]ethyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide (CID 88959620) is (5E,8E,11E,14E,17E)-N-[2-[methyl-[2-[[(E)-4-(6-methyl-3-pyridinyl)but-3-enoyl]amino]ethyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide.
What is the SMILES notation for (5E,8E,11E,14E,17E)-N-[2-[methyl-[2-[[(E)-4-(6-methyl-3-pyridinyl)but-3-enoyl]amino]ethyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide?
The canonical SMILES for (5E,8E,11E,14E,17E)-N-[2-[methyl-[2-[[(E)-4-(6-methyl-3-pyridinyl)but-3-enoyl]amino]ethyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide 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/c1ccc(C)nc1.
What is the InChIKey of (5E,8E,11E,14E,17E)-N-[2-[methyl-[2-[[(E)-4-(6-methyl-3-pyridinyl)but-3-enoyl]amino]ethyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide?
The InChIKey is VUYIHUOCNBZTPW-AMRSRMMXSA-N. The full InChI is InChI=1S/C35H52N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-34(40)36-27-29-39(3)30-28-37-35(41)24-21-22-33-26-25-32(2)38-31-33/h5-6,8-9,11-12,14-15,17-18,21-22,25-26,31H,4,7,10,13,16,19-20,23-24,27-30H2,1-3H3,(H,36,40)(H,37,41)/b6-5+,9-8+,12-11+,15-14+,18-17+,22-21+.
What are the key properties of (5E,8E,11E,14E,17E)-N-[2-[methyl-[2-[[(E)-4-(6-methyl-3-pyridinyl)but-3-enoyl]amino]ethyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide?
(5E,8E,11E,14E,17E)-N-[2-[methyl-[2-[[(E)-4-(6-methyl-3-pyridinyl)but-3-enoyl]amino]ethyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide has a molecular weight of 560.83 g/mol, XLogP of 6.88, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,8E,11E,14E,17E)-N-[2-[methyl-[2-[[(E)-4-(6-methyl-3-pyridinyl)but-3-enoyl]amino]ethyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide is sourced from PubChem (CID 88959620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).