(E)-2-fluoro-N-[(1S,2R)-2-[[(E)-2-fluoro-14-hydroxytetradec-2-enoyl]amino]cyclopentyl]-14-hydroxytetradec-2-enamide

C33H58F2N2O4 — CID 71244501

IUPAC(E)-2-fluoro-N-[(1S,2R)-2-[[(E)-2-fluoro-14-hydroxytetradec-2-enoyl]amino]cyclopentyl]-14-hydroxytetradec-2-enamide
SMILESO=C(N[C@H]1CCC[C@H]1NC(=O)/C(F)=C\CCCCCCCCCCCO)/C(F)=C\CCCCCCCCCCCO
InChIInChI=1S/C33H58F2N2O4/c34-28(22-17-13-9-5-1-3-7-11-15-19-26-38)32(40)36-30-24-21-25-31(30)37-33(41)29(35)23-18-14-10-6-2-4-8-12-16-20-27-39/h22-23,30-31,38-39H,1-21,24-27H2,(H,36,40)(H,37,41)/b28-22+,29-23+/t30-,31+
InChIKeyNVMDHIVUFSCITE-ZZXADRAQSA-N
MW584.83 g/mol
LogP7.63
Rot. Bonds26

About (E)-2-fluoro-N-[(1S,2R)-2-[[(E)-2-fluoro-14-hydroxytetradec-2-enoyl]amino]cyclopentyl]-14-hydroxytetradec-2-enamide

(E)-2-fluoro-N-[(1S,2R)-2-[[(E)-2-fluoro-14-hydroxytetradec-2-enoyl]amino]cyclopentyl]-14-hydroxytetradec-2-enamide (PubChem CID 71244501) has the molecular formula C33H58F2N2O4 and a molecular weight of 584.83 g/mol. Its IUPAC name is (E)-2-fluoro-N-[(1S,2R)-2-[[(E)-2-fluoro-14-hydroxytetradec-2-enoyl]amino]cyclopentyl]-14-hydroxytetradec-2-enamide.

Molecular Properties

Compound Name(E)-2-fluoro-N-[(1S,2R)-2-[[(E)-2-fluoro-14-hydroxytetradec-2-enoyl]amino]cyclopentyl]-14-hydroxytetradec-2-enamide
PubChem CID71244501
Molecular FormulaC33H58F2N2O4
Molecular Weight584.83 g/mol
Exact Mass584.44
IUPAC Name(E)-2-fluoro-N-[(1S,2R)-2-[[(E)-2-fluoro-14-hydroxytetradec-2-enoyl]amino]cyclopentyl]-14-hydroxytetradec-2-enamide
SMILESO=C(N[C@H]1CCC[C@H]1NC(=O)/C(F)=C\CCCCCCCCCCCO)/C(F)=C\CCCCCCCCCCCO
InChIInChI=1S/C33H58F2N2O4/c34-28(22-17-13-9-5-1-3-7-11-15-19-26-38)32(40)36-30-24-21-25-31(30)37-33(41)29(35)23-18-14-10-6-2-4-8-12-16-20-27-39/h22-23,30-31,38-39H,1-21,24-27H2,(H,36,40)(H,37,41)/b28-22+,29-23+/t30-,31+
InChIKeyNVMDHIVUFSCITE-ZZXADRAQSA-N
XLogP7.63
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.83
LogP ≤ 57.63
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)-2-fluoro-N-[(1S,2R)-2-[[(E)-2-fluoro-14-hydroxytetradec-2-enoyl]amino]cyclopentyl]-14-hydroxytetradec-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

Frequently Asked Questions

What is the IUPAC name of (E)-2-fluoro-N-[(1S,2R)-2-[[(E)-2-fluoro-14-hydroxytetradec-2-enoyl]amino]cyclopentyl]-14-hydroxytetradec-2-enamide?
The IUPAC name of (E)-2-fluoro-N-[(1S,2R)-2-[[(E)-2-fluoro-14-hydroxytetradec-2-enoyl]amino]cyclopentyl]-14-hydroxytetradec-2-enamide (CID 71244501) is (E)-2-fluoro-N-[(1S,2R)-2-[[(E)-2-fluoro-14-hydroxytetradec-2-enoyl]amino]cyclopentyl]-14-hydroxytetradec-2-enamide.
What is the SMILES notation for (E)-2-fluoro-N-[(1S,2R)-2-[[(E)-2-fluoro-14-hydroxytetradec-2-enoyl]amino]cyclopentyl]-14-hydroxytetradec-2-enamide?
The canonical SMILES for (E)-2-fluoro-N-[(1S,2R)-2-[[(E)-2-fluoro-14-hydroxytetradec-2-enoyl]amino]cyclopentyl]-14-hydroxytetradec-2-enamide is O=C(N[C@H]1CCC[C@H]1NC(=O)/C(F)=C\CCCCCCCCCCCO)/C(F)=C\CCCCCCCCCCCO.
What is the InChIKey of (E)-2-fluoro-N-[(1S,2R)-2-[[(E)-2-fluoro-14-hydroxytetradec-2-enoyl]amino]cyclopentyl]-14-hydroxytetradec-2-enamide?
The InChIKey is NVMDHIVUFSCITE-ZZXADRAQSA-N. The full InChI is InChI=1S/C33H58F2N2O4/c34-28(22-17-13-9-5-1-3-7-11-15-19-26-38)32(40)36-30-24-21-25-31(30)37-33(41)29(35)23-18-14-10-6-2-4-8-12-16-20-27-39/h22-23,30-31,38-39H,1-21,24-27H2,(H,36,40)(H,37,41)/b28-22+,29-23+/t30-,31+.
What are the key properties of (E)-2-fluoro-N-[(1S,2R)-2-[[(E)-2-fluoro-14-hydroxytetradec-2-enoyl]amino]cyclopentyl]-14-hydroxytetradec-2-enamide?
(E)-2-fluoro-N-[(1S,2R)-2-[[(E)-2-fluoro-14-hydroxytetradec-2-enoyl]amino]cyclopentyl]-14-hydroxytetradec-2-enamide has a molecular weight of 584.83 g/mol, XLogP of 7.63, 26 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-fluoro-N-[(1S,2R)-2-[[(E)-2-fluoro-14-hydroxytetradec-2-enoyl]amino]cyclopentyl]-14-hydroxytetradec-2-enamide is sourced from PubChem (CID 71244501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).