(E)-17-(oxan-2-yloxy)-N-[(1R,2S)-2-[[(E)-17-(oxan-2-yloxy)heptadec-2-enoyl]amino]cyclopropyl]heptadec-2-enamide

C47H84N2O6 — CID 90381690

IUPAC(E)-17-(oxan-2-yloxy)-N-[(1R,2S)-2-[[(E)-17-(oxan-2-yloxy)heptadec-2-enoyl]amino]cyclopropyl]heptadec-2-enamide
SMILESO=C(/C=C/CCCCCCCCCCCCCCOC1CCCCO1)N[C@H]1C[C@H]1NC(=O)/C=C/CCCCCCCCCCCCCCOC1CCCCO1
InChIInChI=1S/C47H84N2O6/c50-44(33-25-21-17-13-9-5-1-3-7-11-15-19-23-29-37-52-46-35-27-31-39-54-46)48-42-41-43(42)49-45(51)34-26-22-18-14-10-6-2-4-8-12-16-20-24-30-38-53-47-36-28-32-40-55-47/h25-26,33-34,42-43,46-47H,1-24,27-32,35-41H2,(H,48,50)(H,49,51)/b33-25+,34-26+/t42-,43+,46?,47?
InChIKeyUPWZTMGVVPBHNJ-MXPZYEMYSA-N
MW773.20 g/mol
LogP11.70
Rot. Bonds36

About (E)-17-(oxan-2-yloxy)-N-[(1R,2S)-2-[[(E)-17-(oxan-2-yloxy)heptadec-2-enoyl]amino]cyclopropyl]heptadec-2-enamide

(E)-17-(oxan-2-yloxy)-N-[(1R,2S)-2-[[(E)-17-(oxan-2-yloxy)heptadec-2-enoyl]amino]cyclopropyl]heptadec-2-enamide (PubChem CID 90381690) has the molecular formula C47H84N2O6 and a molecular weight of 773.20 g/mol. Its IUPAC name is (E)-17-(oxan-2-yloxy)-N-[(1R,2S)-2-[[(E)-17-(oxan-2-yloxy)heptadec-2-enoyl]amino]cyclopropyl]heptadec-2-enamide.

Molecular Properties

Compound Name(E)-17-(oxan-2-yloxy)-N-[(1R,2S)-2-[[(E)-17-(oxan-2-yloxy)heptadec-2-enoyl]amino]cyclopropyl]heptadec-2-enamide
PubChem CID90381690
Molecular FormulaC47H84N2O6
Molecular Weight773.20 g/mol
Exact Mass772.63
IUPAC Name(E)-17-(oxan-2-yloxy)-N-[(1R,2S)-2-[[(E)-17-(oxan-2-yloxy)heptadec-2-enoyl]amino]cyclopropyl]heptadec-2-enamide
SMILESO=C(/C=C/CCCCCCCCCCCCCCOC1CCCCO1)N[C@H]1C[C@H]1NC(=O)/C=C/CCCCCCCCCCCCCCOC1CCCCO1
InChIInChI=1S/C47H84N2O6/c50-44(33-25-21-17-13-9-5-1-3-7-11-15-19-23-29-37-52-46-35-27-31-39-54-46)48-42-41-43(42)49-45(51)34-26-22-18-14-10-6-2-4-8-12-16-20-24-30-38-53-47-36-28-32-40-55-47/h25-26,33-34,42-43,46-47H,1-24,27-32,35-41H2,(H,48,50)(H,49,51)/b33-25+,34-26+/t42-,43+,46?,47?
InChIKeyUPWZTMGVVPBHNJ-MXPZYEMYSA-N
XLogP11.70
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.20
LogP ≤ 511.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-17-(oxan-2-yloxy)-N-[(1R,2S)-2-[[(E)-17-(oxan-2-yloxy)heptadec-2-enoyl]amino]cyclopropyl]heptadec-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

11-(oxan-2-yloxy)-N-[3-[11-(oxan-2-yloxy)undec-2-enoylamino]cyclopentyl]undec-2-enamide
CID 78045854
18-(oxan-2-yloxy)-N-[(1S,3R)-3-[18-(oxan-2-yloxy)octadec-2-enoylamino]cyclopentyl]octadec-2-enamide
CID 123842235
(E)-14-(oxan-2-yloxy)tetradec-2-enoic acid
CID 71244577
methyl (E)-8-(oxan-2-yloxy)oct-2-enoate
CID 14937208
2-[(E)-11-iodoundec-10-enoxy]oxane
CID 11280429
(5Z,14Z)-19-(oxan-2-yloxy)nonadeca-5,14-dien-1-ol
CID 153316547
(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-8-(oxan-2-yloxy)oct-2-enoyl]amino]cyclopentyl]-8-(oxan-2-yloxy)oct-2-enamide
CID 71244543
(2R)-2-[(E)-dodec-5-enoxy]oxane
CID 125486255
7-(oxan-2-yloxy)hept-2-enal
CID 54196488
2-[(6Z,12Z)-octadeca-6,12-dienoxy]oxane
CID 163386037
2-[(E)-5-iodopent-4-enoxy]oxane
CID 11140994
17-hydroxy-N-[(1S,2R)-2-(17-hydroxyheptadec-2-enoylamino)cyclopropyl]heptadec-2-enamide
CID 123255928

Frequently Asked Questions

What is the IUPAC name of (E)-17-(oxan-2-yloxy)-N-[(1R,2S)-2-[[(E)-17-(oxan-2-yloxy)heptadec-2-enoyl]amino]cyclopropyl]heptadec-2-enamide?
The IUPAC name of (E)-17-(oxan-2-yloxy)-N-[(1R,2S)-2-[[(E)-17-(oxan-2-yloxy)heptadec-2-enoyl]amino]cyclopropyl]heptadec-2-enamide (CID 90381690) is (E)-17-(oxan-2-yloxy)-N-[(1R,2S)-2-[[(E)-17-(oxan-2-yloxy)heptadec-2-enoyl]amino]cyclopropyl]heptadec-2-enamide.
What is the SMILES notation for (E)-17-(oxan-2-yloxy)-N-[(1R,2S)-2-[[(E)-17-(oxan-2-yloxy)heptadec-2-enoyl]amino]cyclopropyl]heptadec-2-enamide?
The canonical SMILES for (E)-17-(oxan-2-yloxy)-N-[(1R,2S)-2-[[(E)-17-(oxan-2-yloxy)heptadec-2-enoyl]amino]cyclopropyl]heptadec-2-enamide is O=C(/C=C/CCCCCCCCCCCCCCOC1CCCCO1)N[C@H]1C[C@H]1NC(=O)/C=C/CCCCCCCCCCCCCCOC1CCCCO1.
What is the InChIKey of (E)-17-(oxan-2-yloxy)-N-[(1R,2S)-2-[[(E)-17-(oxan-2-yloxy)heptadec-2-enoyl]amino]cyclopropyl]heptadec-2-enamide?
The InChIKey is UPWZTMGVVPBHNJ-MXPZYEMYSA-N. The full InChI is InChI=1S/C47H84N2O6/c50-44(33-25-21-17-13-9-5-1-3-7-11-15-19-23-29-37-52-46-35-27-31-39-54-46)48-42-41-43(42)49-45(51)34-26-22-18-14-10-6-2-4-8-12-16-20-24-30-38-53-47-36-28-32-40-55-47/h25-26,33-34,42-43,46-47H,1-24,27-32,35-41H2,(H,48,50)(H,49,51)/b33-25+,34-26+/t42-,43+,46?,47?.
What are the key properties of (E)-17-(oxan-2-yloxy)-N-[(1R,2S)-2-[[(E)-17-(oxan-2-yloxy)heptadec-2-enoyl]amino]cyclopropyl]heptadec-2-enamide?
(E)-17-(oxan-2-yloxy)-N-[(1R,2S)-2-[[(E)-17-(oxan-2-yloxy)heptadec-2-enoyl]amino]cyclopropyl]heptadec-2-enamide has a molecular weight of 773.20 g/mol, XLogP of 11.70, 36 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-17-(oxan-2-yloxy)-N-[(1R,2S)-2-[[(E)-17-(oxan-2-yloxy)heptadec-2-enoyl]amino]cyclopropyl]heptadec-2-enamide is sourced from PubChem (CID 90381690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).