(E)-15-hydroxy-N-[(1R,2R)-2-[[(E)-14-hydroxytetradec-2-enoyl]amino]cyclobutyl]pentadec-2-enamide

C33H60N2O4 — CID 90381702

IUPAC(E)-15-hydroxy-N-[(1R,2R)-2-[[(E)-14-hydroxytetradec-2-enoyl]amino]cyclobutyl]pentadec-2-enamide
SMILESO=C(/C=C/CCCCCCCCCCCO)N[C@@H]1CC[C@H]1NC(=O)/C=C/CCCCCCCCCCCCO
InChIInChI=1S/C33H60N2O4/c36-28-22-18-14-10-6-2-1-4-8-12-16-20-24-32(38)34-30-26-27-31(30)35-33(39)25-21-17-13-9-5-3-7-11-15-19-23-29-37/h20-21,24-25,30-31,36-37H,1-19,22-23,26-29H2,(H,34,38)(H,35,39)/b24-20+,25-21+/t30-,31-/m1/s1
InChIKeyZKCSXPOKDHIBRH-ZNWYILTISA-N
MW548.85 g/mol
LogP7.04
Rot. Bonds27

About (E)-15-hydroxy-N-[(1R,2R)-2-[[(E)-14-hydroxytetradec-2-enoyl]amino]cyclobutyl]pentadec-2-enamide

(E)-15-hydroxy-N-[(1R,2R)-2-[[(E)-14-hydroxytetradec-2-enoyl]amino]cyclobutyl]pentadec-2-enamide (PubChem CID 90381702) has the molecular formula C33H60N2O4 and a molecular weight of 548.85 g/mol. Its IUPAC name is (E)-15-hydroxy-N-[(1R,2R)-2-[[(E)-14-hydroxytetradec-2-enoyl]amino]cyclobutyl]pentadec-2-enamide.

Molecular Properties

Compound Name(E)-15-hydroxy-N-[(1R,2R)-2-[[(E)-14-hydroxytetradec-2-enoyl]amino]cyclobutyl]pentadec-2-enamide
PubChem CID90381702
Molecular FormulaC33H60N2O4
Molecular Weight548.85 g/mol
Exact Mass548.46
IUPAC Name(E)-15-hydroxy-N-[(1R,2R)-2-[[(E)-14-hydroxytetradec-2-enoyl]amino]cyclobutyl]pentadec-2-enamide
SMILESO=C(/C=C/CCCCCCCCCCCO)N[C@@H]1CC[C@H]1NC(=O)/C=C/CCCCCCCCCCCCO
InChIInChI=1S/C33H60N2O4/c36-28-22-18-14-10-6-2-1-4-8-12-16-20-24-32(38)34-30-26-27-31(30)35-33(39)25-21-17-13-9-5-3-7-11-15-19-23-29-37/h20-21,24-25,30-31,36-37H,1-19,22-23,26-29H2,(H,34,38)(H,35,39)/b24-20+,25-21+/t30-,31-/m1/s1
InChIKeyZKCSXPOKDHIBRH-ZNWYILTISA-N
XLogP7.04
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.85
LogP ≤ 57.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-15-hydroxy-N-[(1R,2R)-2-[[(E)-14-hydroxytetradec-2-enoyl]amino]cyclobutyl]pentadec-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

11-hydroxy-N-[(1R,2R)-2-(11-hydroxyundec-2-enoylamino)cyclopropyl]undec-2-enamide
CID 123565644
17-hydroxy-N-[(1S,2R)-2-(17-hydroxyheptadec-2-enoylamino)cyclopropyl]heptadec-2-enamide
CID 123255928
(E)-N-[(1R,2S)-2-[[(E)-octadec-2-enoyl]amino]cyclopropyl]octadec-2-enamide
CID 144516819
(E)-N-[(1R,2S)-2-[[(E)-heptadec-2-enoyl]amino]cyclopropyl]heptadec-2-enamide
CID 144516762
(E)-N-cyclopropylnon-2-enamide
CID 144516886
12-hydroxy-N-[(2R,3S,5S,9R,10S)-2,9,10-trihydroxy-6-oxo-1-oxaspiro[4.5]dec-7-en-3-yl]dodec-2-enamide
CID 162860342
(E)-N-[(1S,3R)-3-[[(E)-dec-2-enoyl]amino]cyclopentyl]dec-2-enamide
CID 144516859
(E)-10-hydroxydec-2-enoic acid
CID 5312738
(E)-N,N'-bis(4-hydroxybutyl)dodec-2-enediamide
CID 19606629
(E)-17-(oxan-2-yloxy)-N-[(1R,2S)-2-[[(E)-17-(oxan-2-yloxy)heptadec-2-enoyl]amino]cyclopropyl]heptadec-2-enamide
CID 90381690
2-fluoro-N-[(1S,2R)-2-[(2-fluoro-18-hydroxyoctadec-2-enoyl)amino]cyclopentyl]-18-hydroxyoctadec-2-enamide
CID 123453974
N-hexan-2-yl-18-hydroxyoctadec-2-enamide
CID 123745631

Frequently Asked Questions

What is the IUPAC name of (E)-15-hydroxy-N-[(1R,2R)-2-[[(E)-14-hydroxytetradec-2-enoyl]amino]cyclobutyl]pentadec-2-enamide?
The IUPAC name of (E)-15-hydroxy-N-[(1R,2R)-2-[[(E)-14-hydroxytetradec-2-enoyl]amino]cyclobutyl]pentadec-2-enamide (CID 90381702) is (E)-15-hydroxy-N-[(1R,2R)-2-[[(E)-14-hydroxytetradec-2-enoyl]amino]cyclobutyl]pentadec-2-enamide.
What is the SMILES notation for (E)-15-hydroxy-N-[(1R,2R)-2-[[(E)-14-hydroxytetradec-2-enoyl]amino]cyclobutyl]pentadec-2-enamide?
The canonical SMILES for (E)-15-hydroxy-N-[(1R,2R)-2-[[(E)-14-hydroxytetradec-2-enoyl]amino]cyclobutyl]pentadec-2-enamide is O=C(/C=C/CCCCCCCCCCCO)N[C@@H]1CC[C@H]1NC(=O)/C=C/CCCCCCCCCCCCO.
What is the InChIKey of (E)-15-hydroxy-N-[(1R,2R)-2-[[(E)-14-hydroxytetradec-2-enoyl]amino]cyclobutyl]pentadec-2-enamide?
The InChIKey is ZKCSXPOKDHIBRH-ZNWYILTISA-N. The full InChI is InChI=1S/C33H60N2O4/c36-28-22-18-14-10-6-2-1-4-8-12-16-20-24-32(38)34-30-26-27-31(30)35-33(39)25-21-17-13-9-5-3-7-11-15-19-23-29-37/h20-21,24-25,30-31,36-37H,1-19,22-23,26-29H2,(H,34,38)(H,35,39)/b24-20+,25-21+/t30-,31-/m1/s1.
What are the key properties of (E)-15-hydroxy-N-[(1R,2R)-2-[[(E)-14-hydroxytetradec-2-enoyl]amino]cyclobutyl]pentadec-2-enamide?
(E)-15-hydroxy-N-[(1R,2R)-2-[[(E)-14-hydroxytetradec-2-enoyl]amino]cyclobutyl]pentadec-2-enamide has a molecular weight of 548.85 g/mol, XLogP of 7.04, 27 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-15-hydroxy-N-[(1R,2R)-2-[[(E)-14-hydroxytetradec-2-enoyl]amino]cyclobutyl]pentadec-2-enamide is sourced from PubChem (CID 90381702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).