2-hydroxy-N-[1-[[(4Z,7Z,10Z,13Z,16Z,19Z,22Z)-pentacosa-4,7,10,13,16,19,22-heptaenoyl]amino]propan-2-yl]benzamide

C35H48N2O3 — CID 118000546

IUPAC2-hydroxy-N-[1-[[(4Z,7Z,10Z,13Z,16Z,19Z,22Z)-pentacosa-4,7,10,13,16,19,22-heptaenoyl]amino]propan-2-yl]benzamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCC(C)NC(=O)c1ccccc1O
InChIInChI=1S/C35H48N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-34(39)36-30-31(2)37-35(40)32-27-25-26-28-33(32)38/h4-5,7-8,10-11,13-14,16-17,19-20,22-23,25-28,31,38H,3,6,9,12,15,18,21,24,29-30H2,1-2H3,(H,36,39)(H,37,40)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-,23-22-
InChIKeyHWBJTGKVMXDIRX-IIBCDDELSA-N
MW544.78 g/mol
LogP8.05
Rot. Bonds20

About 2-hydroxy-N-[1-[[(4Z,7Z,10Z,13Z,16Z,19Z,22Z)-pentacosa-4,7,10,13,16,19,22-heptaenoyl]amino]propan-2-yl]benzamide

2-hydroxy-N-[1-[[(4Z,7Z,10Z,13Z,16Z,19Z,22Z)-pentacosa-4,7,10,13,16,19,22-heptaenoyl]amino]propan-2-yl]benzamide (PubChem CID 118000546) has the molecular formula C35H48N2O3 and a molecular weight of 544.78 g/mol. Its IUPAC name is 2-hydroxy-N-[1-[[(4Z,7Z,10Z,13Z,16Z,19Z,22Z)-pentacosa-4,7,10,13,16,19,22-heptaenoyl]amino]propan-2-yl]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[1-[[(4Z,7Z,10Z,13Z,16Z,19Z,22Z)-pentacosa-4,7,10,13,16,19,22-heptaenoyl]amino]propan-2-yl]benzamide
PubChem CID118000546
Molecular FormulaC35H48N2O3
Molecular Weight544.78 g/mol
Exact Mass544.37
IUPAC Name2-hydroxy-N-[1-[[(4Z,7Z,10Z,13Z,16Z,19Z,22Z)-pentacosa-4,7,10,13,16,19,22-heptaenoyl]amino]propan-2-yl]benzamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCC(C)NC(=O)c1ccccc1O
InChIInChI=1S/C35H48N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-34(39)36-30-31(2)37-35(40)32-27-25-26-28-33(32)38/h4-5,7-8,10-11,13-14,16-17,19-20,22-23,25-28,31,38H,3,6,9,12,15,18,21,24,29-30H2,1-2H3,(H,36,39)(H,37,40)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-,23-22-
InChIKeyHWBJTGKVMXDIRX-IIBCDDELSA-N
XLogP8.05
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.78
LogP ≤ 58.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-dihydroxypropan-2-yl 6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-[(2-hydroxybenzoyl)amino]hexanoate
CID 59409971
(2R)-3-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-[(2-hydroxybenzoyl)amino]propanoic acid
CID 59409979
N-[(2R)-1-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutan-2-yl]-2-hydroxybenzamide
CID 118965736
(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
N-phenacyldocosa-4,7,10,13,16,19-hexaenamide
CID 123665751
(4Z,7Z,10Z,13Z,16Z,19Z)-N-(3-amino-2-hydroxypropyl)docosa-4,7,10,13,16,19-hexaenamide
CID 118722772
(5Z,8Z,11Z,14Z,17Z)-2-ethyl-N-[4-(2-hydroxyphenyl)-4-oxobutyl]icosa-5,8,11,14,17-pentaenamide
CID 158982334
2-hydroxy-N-[2-[2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenoxy]butanoylamino]ethyl]benzamide
CID 67325861
2-hydroxy-N-(2-methylpentan-3-yl)benzamide
CID 61465472
N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyldisulfanyl]ethyl]benzamide
CID 118539446
[3-[(2-hydroxybenzoyl)amino]-4-methoxy-4-oxobutan-2-yl] 2-[(2-icosa-2,5,8,11,14,17-hexaenylsulfanylacetyl)amino]-3-methylbutanoate
CID 67092696
2-hydroxy-N-[2-[[(9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoyl]amino]ethyl]benzamide
CID 127032160

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[1-[[(4Z,7Z,10Z,13Z,16Z,19Z,22Z)-pentacosa-4,7,10,13,16,19,22-heptaenoyl]amino]propan-2-yl]benzamide?
The IUPAC name of 2-hydroxy-N-[1-[[(4Z,7Z,10Z,13Z,16Z,19Z,22Z)-pentacosa-4,7,10,13,16,19,22-heptaenoyl]amino]propan-2-yl]benzamide (CID 118000546) is 2-hydroxy-N-[1-[[(4Z,7Z,10Z,13Z,16Z,19Z,22Z)-pentacosa-4,7,10,13,16,19,22-heptaenoyl]amino]propan-2-yl]benzamide.
What is the SMILES notation for 2-hydroxy-N-[1-[[(4Z,7Z,10Z,13Z,16Z,19Z,22Z)-pentacosa-4,7,10,13,16,19,22-heptaenoyl]amino]propan-2-yl]benzamide?
The canonical SMILES for 2-hydroxy-N-[1-[[(4Z,7Z,10Z,13Z,16Z,19Z,22Z)-pentacosa-4,7,10,13,16,19,22-heptaenoyl]amino]propan-2-yl]benzamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCC(C)NC(=O)c1ccccc1O.
What is the InChIKey of 2-hydroxy-N-[1-[[(4Z,7Z,10Z,13Z,16Z,19Z,22Z)-pentacosa-4,7,10,13,16,19,22-heptaenoyl]amino]propan-2-yl]benzamide?
The InChIKey is HWBJTGKVMXDIRX-IIBCDDELSA-N. The full InChI is InChI=1S/C35H48N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-34(39)36-30-31(2)37-35(40)32-27-25-26-28-33(32)38/h4-5,7-8,10-11,13-14,16-17,19-20,22-23,25-28,31,38H,3,6,9,12,15,18,21,24,29-30H2,1-2H3,(H,36,39)(H,37,40)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-,23-22-.
What are the key properties of 2-hydroxy-N-[1-[[(4Z,7Z,10Z,13Z,16Z,19Z,22Z)-pentacosa-4,7,10,13,16,19,22-heptaenoyl]amino]propan-2-yl]benzamide?
2-hydroxy-N-[1-[[(4Z,7Z,10Z,13Z,16Z,19Z,22Z)-pentacosa-4,7,10,13,16,19,22-heptaenoyl]amino]propan-2-yl]benzamide has a molecular weight of 544.78 g/mol, XLogP of 8.05, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[1-[[(4Z,7Z,10Z,13Z,16Z,19Z,22Z)-pentacosa-4,7,10,13,16,19,22-heptaenoyl]amino]propan-2-yl]benzamide is sourced from PubChem (CID 118000546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).