[(E,2R,3S)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]nonadec-4-enyl] naphthalene-2-carboxylate

C54H89NO4 — CID 142003269

IUPAC[(E,2R,3S)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]nonadec-4-enyl] naphthalene-2-carboxylate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@H](COC(=O)c1ccc2ccccc2c1)[C@@H](O)/C=C/CCCCCCCCCCCCCC
InChIInChI=1S/C54H89NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-43-53(57)55-51(47-59-54(58)50-45-44-48-40-38-39-41-49(48)46-50)52(56)42-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h17,19,36,38-42,44-46,51-52,56H,3-16,18,20-35,37,43,47H2,1-2H3,(H,55,57)/b19-17-,42-36+/t51-,52+/m1/s1
InChIKeyYRWJJFSJJLIWNO-CIZHBYGCSA-N
MW816.31 g/mol
LogP15.87
Rot. Bonds40

About [(E,2R,3S)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]nonadec-4-enyl] naphthalene-2-carboxylate

[(E,2R,3S)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]nonadec-4-enyl] naphthalene-2-carboxylate (PubChem CID 142003269) has the molecular formula C54H89NO4 and a molecular weight of 816.31 g/mol. Its IUPAC name is [(E,2R,3S)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]nonadec-4-enyl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[(E,2R,3S)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]nonadec-4-enyl] naphthalene-2-carboxylate
PubChem CID142003269
Molecular FormulaC54H89NO4
Molecular Weight816.31 g/mol
Exact Mass815.68
IUPAC Name[(E,2R,3S)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]nonadec-4-enyl] naphthalene-2-carboxylate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@H](COC(=O)c1ccc2ccccc2c1)[C@@H](O)/C=C/CCCCCCCCCCCCCC
InChIInChI=1S/C54H89NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-43-53(57)55-51(47-59-54(58)50-45-44-48-40-38-39-41-49(48)46-50)52(56)42-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h17,19,36,38-42,44-46,51-52,56H,3-16,18,20-35,37,43,47H2,1-2H3,(H,55,57)/b19-17-,42-36+/t51-,52+/m1/s1
InChIKeyYRWJJFSJJLIWNO-CIZHBYGCSA-N
XLogP15.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.31
LogP ≤ 515.87
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 [(E,2R,3S)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]nonadec-4-enyl] naphthalene-2-carboxylate 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

[(E,2R,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] benzoate
CID 71308686
[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tricosanoate
CID 118701791
N-(1-hydroperoxy-3-hydroxyoctadec-4-en-2-yl)hexadecanamide
CID 54102767
N-[(E,2S,3R)-3-hydroxy-1-trityloxydodec-4-en-2-yl]hexanamide
CID 10721521
[(2S,3R)-2-(hexacos-17-enoylamino)-3-hydroxyicos-4-enyl] dihydrogen phosphate
CID 162806211
(E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadec-9-enamide
CID 134760225
(Z)-N-[(E)-1,3-dihydroxypentadec-4-en-2-yl]nonadec-9-enamide
CID 138232599
(Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]heptacos-12-enamide
CID 138291503
(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]dotriacont-17-enamide
CID 138156492
(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]tetratriacont-19-enamide
CID 138177528
(E)-N-[(E,2S,3R)-1,3-dihydroxyhexadec-4-en-2-yl]tetracos-15-enamide
CID 10746442
(Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]tritriacont-18-enamide
CID 138154639

Frequently Asked Questions

What is the IUPAC name of [(E,2R,3S)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]nonadec-4-enyl] naphthalene-2-carboxylate?
The IUPAC name of [(E,2R,3S)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]nonadec-4-enyl] naphthalene-2-carboxylate (CID 142003269) is [(E,2R,3S)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]nonadec-4-enyl] naphthalene-2-carboxylate.
What is the SMILES notation for [(E,2R,3S)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]nonadec-4-enyl] naphthalene-2-carboxylate?
The canonical SMILES for [(E,2R,3S)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]nonadec-4-enyl] naphthalene-2-carboxylate is CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@H](COC(=O)c1ccc2ccccc2c1)[C@@H](O)/C=C/CCCCCCCCCCCCCC.
What is the InChIKey of [(E,2R,3S)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]nonadec-4-enyl] naphthalene-2-carboxylate?
The InChIKey is YRWJJFSJJLIWNO-CIZHBYGCSA-N. The full InChI is InChI=1S/C54H89NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-43-53(57)55-51(47-59-54(58)50-45-44-48-40-38-39-41-49(48)46-50)52(56)42-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h17,19,36,38-42,44-46,51-52,56H,3-16,18,20-35,37,43,47H2,1-2H3,(H,55,57)/b19-17-,42-36+/t51-,52+/m1/s1.
What are the key properties of [(E,2R,3S)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]nonadec-4-enyl] naphthalene-2-carboxylate?
[(E,2R,3S)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]nonadec-4-enyl] naphthalene-2-carboxylate has a molecular weight of 816.31 g/mol, XLogP of 15.87, 40 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,3S)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]nonadec-4-enyl] naphthalene-2-carboxylate is sourced from PubChem (CID 142003269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).