17-hydroxy-N-[(1S,2R)-2-(17-hydroxyheptadec-2-enoylamino)cyclopropyl]heptadec-2-enamide

C37H68N2O4 — CID 123255928

IUPAC17-hydroxy-N-[(1S,2R)-2-(17-hydroxyheptadec-2-enoylamino)cyclopropyl]heptadec-2-enamide
SMILESO=C(C=CCCCCCCCCCCCCCCO)N[C@H]1C[C@H]1NC(=O)C=CCCCCCCCCCCCCCCO
InChIInChI=1S/C37H68N2O4/c40-31-27-23-19-15-11-7-3-1-5-9-13-17-21-25-29-36(42)38-34-33-35(34)39-37(43)30-26-22-18-14-10-6-2-4-8-12-16-20-24-28-32-41/h25-26,29-30,34-35,40-41H,1-24,27-28,31-33H2,(H,38,42)(H,39,43)/t34-,35+
InChIKeyVCVCZRFJNICKSN-HJWAMQHWSA-N
MW604.96 g/mol
LogP8.60
Rot. Bonds32

About 17-hydroxy-N-[(1S,2R)-2-(17-hydroxyheptadec-2-enoylamino)cyclopropyl]heptadec-2-enamide

17-hydroxy-N-[(1S,2R)-2-(17-hydroxyheptadec-2-enoylamino)cyclopropyl]heptadec-2-enamide (PubChem CID 123255928) has the molecular formula C37H68N2O4 and a molecular weight of 604.96 g/mol. Its IUPAC name is 17-hydroxy-N-[(1S,2R)-2-(17-hydroxyheptadec-2-enoylamino)cyclopropyl]heptadec-2-enamide.

Molecular Properties

Compound Name17-hydroxy-N-[(1S,2R)-2-(17-hydroxyheptadec-2-enoylamino)cyclopropyl]heptadec-2-enamide
PubChem CID123255928
Molecular FormulaC37H68N2O4
Molecular Weight604.96 g/mol
Exact Mass604.52
IUPAC Name17-hydroxy-N-[(1S,2R)-2-(17-hydroxyheptadec-2-enoylamino)cyclopropyl]heptadec-2-enamide
SMILESO=C(C=CCCCCCCCCCCCCCCO)N[C@H]1C[C@H]1NC(=O)C=CCCCCCCCCCCCCCCO
InChIInChI=1S/C37H68N2O4/c40-31-27-23-19-15-11-7-3-1-5-9-13-17-21-25-29-36(42)38-34-33-35(34)39-37(43)30-26-22-18-14-10-6-2-4-8-12-16-20-24-28-32-41/h25-26,29-30,34-35,40-41H,1-24,27-28,31-33H2,(H,38,42)(H,39,43)/t34-,35+
InChIKeyVCVCZRFJNICKSN-HJWAMQHWSA-N
XLogP8.60
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.96
LogP ≤ 58.60
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 17-hydroxy-N-[(1S,2R)-2-(17-hydroxyheptadec-2-enoylamino)cyclopropyl]heptadec-2-enamide 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

11-hydroxy-N-[(1R,2R)-2-(11-hydroxyundec-2-enoylamino)cyclopropyl]undec-2-enamide
CID 123565644
(E)-15-hydroxy-N-[(1R,2R)-2-[[(E)-14-hydroxytetradec-2-enoyl]amino]cyclobutyl]pentadec-2-enamide
CID 90381702
(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)-17-(oxan-2-yloxy)-N-[(1R,2S)-2-[[(E)-17-(oxan-2-yloxy)heptadec-2-enoyl]amino]cyclopropyl]heptadec-2-enamide
CID 90381690
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
2-fluoro-N-[2-[(2-fluoro-8-hydroxyoct-2-enoyl)amino]cyclopropyl]-8-hydroxyoct-2-enamide
CID 78045888
(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-cyclopropylnon-2-enamide
CID 144516886
(E)-N,N'-bis(4-hydroxybutyl)dodec-2-enediamide
CID 19606629
(E)-hexadec-1-ene-1,16-diol
CID 57427575

Frequently Asked Questions

What is the IUPAC name of 17-hydroxy-N-[(1S,2R)-2-(17-hydroxyheptadec-2-enoylamino)cyclopropyl]heptadec-2-enamide?
The IUPAC name of 17-hydroxy-N-[(1S,2R)-2-(17-hydroxyheptadec-2-enoylamino)cyclopropyl]heptadec-2-enamide (CID 123255928) is 17-hydroxy-N-[(1S,2R)-2-(17-hydroxyheptadec-2-enoylamino)cyclopropyl]heptadec-2-enamide.
What is the SMILES notation for 17-hydroxy-N-[(1S,2R)-2-(17-hydroxyheptadec-2-enoylamino)cyclopropyl]heptadec-2-enamide?
The canonical SMILES for 17-hydroxy-N-[(1S,2R)-2-(17-hydroxyheptadec-2-enoylamino)cyclopropyl]heptadec-2-enamide is O=C(C=CCCCCCCCCCCCCCCO)N[C@H]1C[C@H]1NC(=O)C=CCCCCCCCCCCCCCCO.
What is the InChIKey of 17-hydroxy-N-[(1S,2R)-2-(17-hydroxyheptadec-2-enoylamino)cyclopropyl]heptadec-2-enamide?
The InChIKey is VCVCZRFJNICKSN-HJWAMQHWSA-N. The full InChI is InChI=1S/C37H68N2O4/c40-31-27-23-19-15-11-7-3-1-5-9-13-17-21-25-29-36(42)38-34-33-35(34)39-37(43)30-26-22-18-14-10-6-2-4-8-12-16-20-24-28-32-41/h25-26,29-30,34-35,40-41H,1-24,27-28,31-33H2,(H,38,42)(H,39,43)/t34-,35+.
What are the key properties of 17-hydroxy-N-[(1S,2R)-2-(17-hydroxyheptadec-2-enoylamino)cyclopropyl]heptadec-2-enamide?
17-hydroxy-N-[(1S,2R)-2-(17-hydroxyheptadec-2-enoylamino)cyclopropyl]heptadec-2-enamide has a molecular weight of 604.96 g/mol, XLogP of 8.60, 32 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-hydroxy-N-[(1S,2R)-2-(17-hydroxyheptadec-2-enoylamino)cyclopropyl]heptadec-2-enamide is sourced from PubChem (CID 123255928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).