(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]-17-hydroxyheptadec-2-enamide

C37H66F2N2O4 — CID 71244468

IUPAC(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]-17-hydroxyheptadec-2-enamide
SMILESO=C(N[C@H]1C[C@H]1NC(=O)/C(F)=C/CCCCCCCCCCCCCCO)/C(F)=C/CCCCCCCCCCCCCCO
InChIInChI=1S/C37H66F2N2O4/c38-32(27-23-19-15-11-7-3-1-5-9-13-17-21-25-29-42)36(44)40-34-31-35(34)41-37(45)33(39)28-24-20-16-12-8-4-2-6-10-14-18-22-26-30-43/h27-28,34-35,42-43H,1-26,29-31H2,(H,40,44)(H,41,45)/b32-27-,33-28-/t34-,35+
InChIKeyNSBYUWLSENNKQT-GBIMSUOFSA-N
MW640.94 g/mol
LogP9.19
Rot. Bonds32

About (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]-17-hydroxyheptadec-2-enamide

(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]-17-hydroxyheptadec-2-enamide (PubChem CID 71244468) has the molecular formula C37H66F2N2O4 and a molecular weight of 640.94 g/mol. Its IUPAC name is (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]-17-hydroxyheptadec-2-enamide.

Molecular Properties

Compound Name(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]-17-hydroxyheptadec-2-enamide
PubChem CID71244468
Molecular FormulaC37H66F2N2O4
Molecular Weight640.94 g/mol
Exact Mass640.50
IUPAC Name(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]-17-hydroxyheptadec-2-enamide
SMILESO=C(N[C@H]1C[C@H]1NC(=O)/C(F)=C/CCCCCCCCCCCCCCO)/C(F)=C/CCCCCCCCCCCCCCO
InChIInChI=1S/C37H66F2N2O4/c38-32(27-23-19-15-11-7-3-1-5-9-13-17-21-25-29-42)36(44)40-34-31-35(34)41-37(45)33(39)28-24-20-16-12-8-4-2-6-10-14-18-22-26-30-43/h27-28,34-35,42-43H,1-26,29-31H2,(H,40,44)(H,41,45)/b32-27-,33-28-/t34-,35+
InChIKeyNSBYUWLSENNKQT-GBIMSUOFSA-N
XLogP9.19
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.94
LogP ≤ 59.19
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 (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]-17-hydroxyheptadec-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

(Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-10-hydroxydec-2-enoyl]amino]cyclopropyl]-10-hydroxydec-2-enamide
CID 71244460
(E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluoro-16-hydroxyhexadec-2-enoyl]amino]cyclopropyl]-16-hydroxyhexadec-2-enamide
CID 71244462
(Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-18-hydroxyoctadec-2-enoyl]amino]cyclopropyl]-18-hydroxyoctadec-2-enamide
CID 71244472
(E)-N-[(1S,2R)-2-[amino-[(E)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]-2-fluoro-17-hydroxyheptadec-2-enehydrazide
CID 71244473
(E)-2-fluoro-N-[(1R,3S)-3-[[(E)-2-fluoro-10-hydroxydec-2-enoyl]amino]cyclopentyl]-10-hydroxydec-2-enamide
CID 71244474
(Z)-2-fluoro-N-[(1R,3S)-3-[[(Z)-2-fluoro-11-hydroxyundec-2-enoyl]amino]cyclopentyl]-11-hydroxyundec-2-enamide
CID 71244475
(Z)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluoro-14-hydroxytetradec-2-enoyl]amino]cyclopentyl]-14-hydroxytetradec-2-enamide
CID 71244495
(E)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluoro-10-hydroxydec-2-enoyl]amino]cyclopentyl]-10-hydroxydec-2-enamide
CID 71244496
(Z)-2-fluoro-N-[(1S,2R)-2-[[(E)-2-fluoro-11-hydroxyundec-2-enoyl]amino]cyclopentyl]-11-hydroxyundec-2-enamide
CID 71244499
(E)-2-fluoro-N-[(1S,2R)-2-[[(E)-2-fluoro-11-hydroxyundec-2-enoyl]amino]cyclopentyl]-11-hydroxyundec-2-enamide
CID 71244500
(E)-2-fluoro-N-[(1S,2R)-2-[[(E)-2-fluoro-14-hydroxytetradec-2-enoyl]amino]cyclopentyl]-14-hydroxytetradec-2-enamide
CID 71244501
(Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopentyl]-17-hydroxyheptadec-2-enamide
CID 71244502

Frequently Asked Questions

What is the IUPAC name of (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]-17-hydroxyheptadec-2-enamide?
The IUPAC name of (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]-17-hydroxyheptadec-2-enamide (CID 71244468) is (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]-17-hydroxyheptadec-2-enamide.
What is the SMILES notation for (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]-17-hydroxyheptadec-2-enamide?
The canonical SMILES for (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]-17-hydroxyheptadec-2-enamide is O=C(N[C@H]1C[C@H]1NC(=O)/C(F)=C/CCCCCCCCCCCCCCO)/C(F)=C/CCCCCCCCCCCCCCO.
What is the InChIKey of (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]-17-hydroxyheptadec-2-enamide?
The InChIKey is NSBYUWLSENNKQT-GBIMSUOFSA-N. The full InChI is InChI=1S/C37H66F2N2O4/c38-32(27-23-19-15-11-7-3-1-5-9-13-17-21-25-29-42)36(44)40-34-31-35(34)41-37(45)33(39)28-24-20-16-12-8-4-2-6-10-14-18-22-26-30-43/h27-28,34-35,42-43H,1-26,29-31H2,(H,40,44)(H,41,45)/b32-27-,33-28-/t34-,35+.
What are the key properties of (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]-17-hydroxyheptadec-2-enamide?
(Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]-17-hydroxyheptadec-2-enamide has a molecular weight of 640.94 g/mol, XLogP of 9.19, 32 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-fluoro-N-[(1R,2S)-2-[[(Z)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]-17-hydroxyheptadec-2-enamide is sourced from PubChem (CID 71244468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).