N-[1-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide

C33H48N4O3 — CID 123414616

IUPACN-[1-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCNC(=O)C(NC(=O)c1cccnc1)C(C)C
InChIInChI=1S/C33H48N4O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-30(38)35-25-26-36-33(40)31(28(2)3)37-32(39)29-22-21-24-34-27-29/h5-6,8-9,11-12,14-15,17-18,21-22,24,27-28,31H,4,7,10,13,16,19-20,23,25-26H2,1-3H3,(H,35,38)(H,36,40)(H,37,39)
InChIKeyTZOCXOMXJFYKTC-UHFFFAOYSA-N
MW548.77 g/mol
LogP5.99
Rot. Bonds20

About N-[1-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide

N-[1-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide (PubChem CID 123414616) has the molecular formula C33H48N4O3 and a molecular weight of 548.77 g/mol. Its IUPAC name is N-[1-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide
PubChem CID123414616
Molecular FormulaC33H48N4O3
Molecular Weight548.77 g/mol
Exact Mass548.37
IUPAC NameN-[1-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCNC(=O)C(NC(=O)c1cccnc1)C(C)C
InChIInChI=1S/C33H48N4O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-30(38)35-25-26-36-33(40)31(28(2)3)37-32(39)29-22-21-24-34-27-29/h5-6,8-9,11-12,14-15,17-18,21-22,24,27-28,31H,4,7,10,13,16,19-20,23,25-26H2,1-3H3,(H,35,38)(H,36,40)(H,37,39)
InChIKeyTZOCXOMXJFYKTC-UHFFFAOYSA-N
XLogP5.99
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.77
LogP ≤ 55.99
H-Bond Donors ≤ 53
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 N-[1-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide 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

N-[4-(icosa-5,8,11,14,17-pentaenoylamino)butyl]pyridine-3-carboxamide
CID 123426220
N-[(2S)-1-(4-icosa-5,8,11,14,17-pentaenoylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide
CID 123267962
3-(1,1-dihydroxypropan-2-yl)-6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-(pyridine-3-carbonylamino)hexanoic acid
CID 70306246
3-[2-(icosa-5,8,11,14,17-pentaenoylamino)propanoyloxy]-2-(pyridine-3-carbonylamino)butanoic acid
CID 123806616
methyl (2S)-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-(pyridine-3-carbonylamino)hexanoate
CID 58173194
N-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]pyridine-3-carboxamide
CID 160893931
(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-[5-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]pentyl]icosa-5,8,11,14,17-pentaenamide
CID 70799726
[(2R)-3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyldisulfanyl]-3-methyl-2-(pyridine-3-carbonylamino)butyl]carbamic acid
CID 130405441
N-[2-(hexadecanoylamino)ethyl]pyridine-3-carboxamide
CID 146558338
N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-methylamino]ethyl]pyridine-3-carboxamide
CID 72550726
N-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyl]pyrimidine-4-carboxamide
CID 123694479

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[1-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide (CID 123414616) is N-[1-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[1-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[1-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCNC(=O)C(NC(=O)c1cccnc1)C(C)C.
What is the InChIKey of N-[1-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide?
The InChIKey is TZOCXOMXJFYKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N4O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-30(38)35-25-26-36-33(40)31(28(2)3)37-32(39)29-22-21-24-34-27-29/h5-6,8-9,11-12,14-15,17-18,21-22,24,27-28,31H,4,7,10,13,16,19-20,23,25-26H2,1-3H3,(H,35,38)(H,36,40)(H,37,39).
What are the key properties of N-[1-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide?
N-[1-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide has a molecular weight of 548.77 g/mol, XLogP of 5.99, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 123414616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).