(E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluoro-16-hydroxyhexadec-2-enoyl]amino]cyclopropyl]-16-hydroxyhexadec-2-enamide

C35H62F2N2O4 — CID 71244462

IUPAC(E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluoro-16-hydroxyhexadec-2-enoyl]amino]cyclopropyl]-16-hydroxyhexadec-2-enamide
SMILESO=C(N[C@H]1C[C@H]1NC(=O)/C(F)=C\CCCCCCCCCCCCCO)/C(F)=C\CCCCCCCCCCCCCO
InChIInChI=1S/C35H62F2N2O4/c36-30(25-21-17-13-9-5-1-3-7-11-15-19-23-27-40)34(42)38-32-29-33(32)39-35(43)31(37)26-22-18-14-10-6-2-4-8-12-16-20-24-28-41/h25-26,32-33,40-41H,1-24,27-29H2,(H,38,42)(H,39,43)/b30-25+,31-26+/t32-,33+
InChIKeyBRHKXYFCOMMXIA-IOAWENANSA-N
MW612.89 g/mol
LogP8.41
Rot. Bonds30

About (E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluoro-16-hydroxyhexadec-2-enoyl]amino]cyclopropyl]-16-hydroxyhexadec-2-enamide

(E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluoro-16-hydroxyhexadec-2-enoyl]amino]cyclopropyl]-16-hydroxyhexadec-2-enamide (PubChem CID 71244462) has the molecular formula C35H62F2N2O4 and a molecular weight of 612.89 g/mol. Its IUPAC name is (E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluoro-16-hydroxyhexadec-2-enoyl]amino]cyclopropyl]-16-hydroxyhexadec-2-enamide.

Molecular Properties

Compound Name(E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluoro-16-hydroxyhexadec-2-enoyl]amino]cyclopropyl]-16-hydroxyhexadec-2-enamide
PubChem CID71244462
Molecular FormulaC35H62F2N2O4
Molecular Weight612.89 g/mol
Exact Mass612.47
IUPAC Name(E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluoro-16-hydroxyhexadec-2-enoyl]amino]cyclopropyl]-16-hydroxyhexadec-2-enamide
SMILESO=C(N[C@H]1C[C@H]1NC(=O)/C(F)=C\CCCCCCCCCCCCCO)/C(F)=C\CCCCCCCCCCCCCO
InChIInChI=1S/C35H62F2N2O4/c36-30(25-21-17-13-9-5-1-3-7-11-15-19-23-27-40)34(42)38-32-29-33(32)39-35(43)31(37)26-22-18-14-10-6-2-4-8-12-16-20-24-28-41/h25-26,32-33,40-41H,1-24,27-29H2,(H,38,42)(H,39,43)/b30-25+,31-26+/t32-,33+
InChIKeyBRHKXYFCOMMXIA-IOAWENANSA-N
XLogP8.41
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.89
LogP ≤ 58.41
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluoro-16-hydroxyhexadec-2-enoyl]amino]cyclopropyl]-16-hydroxyhexadec-2-enamide?
The IUPAC name of (E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluoro-16-hydroxyhexadec-2-enoyl]amino]cyclopropyl]-16-hydroxyhexadec-2-enamide (CID 71244462) is (E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluoro-16-hydroxyhexadec-2-enoyl]amino]cyclopropyl]-16-hydroxyhexadec-2-enamide.
What is the SMILES notation for (E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluoro-16-hydroxyhexadec-2-enoyl]amino]cyclopropyl]-16-hydroxyhexadec-2-enamide?
The canonical SMILES for (E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluoro-16-hydroxyhexadec-2-enoyl]amino]cyclopropyl]-16-hydroxyhexadec-2-enamide is O=C(N[C@H]1C[C@H]1NC(=O)/C(F)=C\CCCCCCCCCCCCCO)/C(F)=C\CCCCCCCCCCCCCO.
What is the InChIKey of (E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluoro-16-hydroxyhexadec-2-enoyl]amino]cyclopropyl]-16-hydroxyhexadec-2-enamide?
The InChIKey is BRHKXYFCOMMXIA-IOAWENANSA-N. The full InChI is InChI=1S/C35H62F2N2O4/c36-30(25-21-17-13-9-5-1-3-7-11-15-19-23-27-40)34(42)38-32-29-33(32)39-35(43)31(37)26-22-18-14-10-6-2-4-8-12-16-20-24-28-41/h25-26,32-33,40-41H,1-24,27-29H2,(H,38,42)(H,39,43)/b30-25+,31-26+/t32-,33+.
What are the key properties of (E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluoro-16-hydroxyhexadec-2-enoyl]amino]cyclopropyl]-16-hydroxyhexadec-2-enamide?
(E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluoro-16-hydroxyhexadec-2-enoyl]amino]cyclopropyl]-16-hydroxyhexadec-2-enamide has a molecular weight of 612.89 g/mol, XLogP of 8.41, 30 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluoro-16-hydroxyhexadec-2-enoyl]amino]cyclopropyl]-16-hydroxyhexadec-2-enamide is sourced from PubChem (CID 71244462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).