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

C39H70F2N2O4 — CID 71244502

IUPAC(Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopentyl]-17-hydroxyheptadec-2-enamide
SMILESO=C(N[C@H]1CCC[C@H]1NC(=O)/C(F)=C/CCCCCCCCCCCCCCO)/C(F)=C/CCCCCCCCCCCCCCO
InChIInChI=1S/C39H70F2N2O4/c40-34(28-23-19-15-11-7-3-1-5-9-13-17-21-25-32-44)38(46)42-36-30-27-31-37(36)43-39(47)35(41)29-24-20-16-12-8-4-2-6-10-14-18-22-26-33-45/h28-29,36-37,44-45H,1-27,30-33H2,(H,42,46)(H,43,47)/b34-28-,35-29-/t36-,37+
InChIKeyDLTGZFOJTVIQCL-MHPPCESVSA-N
MW668.99 g/mol
LogP9.97
Rot. Bonds32

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

(Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopentyl]-17-hydroxyheptadec-2-enamide (PubChem CID 71244502) has the molecular formula C39H70F2N2O4 and a molecular weight of 668.99 g/mol. Its IUPAC name is (Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopentyl]-17-hydroxyheptadec-2-enamide.

Molecular Properties

Compound Name(Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopentyl]-17-hydroxyheptadec-2-enamide
PubChem CID71244502
Molecular FormulaC39H70F2N2O4
Molecular Weight668.99 g/mol
Exact Mass668.53
IUPAC Name(Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopentyl]-17-hydroxyheptadec-2-enamide
SMILESO=C(N[C@H]1CCC[C@H]1NC(=O)/C(F)=C/CCCCCCCCCCCCCCO)/C(F)=C/CCCCCCCCCCCCCCO
InChIInChI=1S/C39H70F2N2O4/c40-34(28-23-19-15-11-7-3-1-5-9-13-17-21-25-32-44)38(46)42-36-30-27-31-37(36)43-39(47)35(41)29-24-20-16-12-8-4-2-6-10-14-18-22-26-33-45/h28-29,36-37,44-45H,1-27,30-33H2,(H,42,46)(H,43,47)/b34-28-,35-29-/t36-,37+
InChIKeyDLTGZFOJTVIQCL-MHPPCESVSA-N
XLogP9.97
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.99
LogP ≤ 59.97
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-[(1S,2R)-2-[[(Z)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopentyl]-17-hydroxyheptadec-2-enamide with MolForge

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Related Compounds

(Z)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluorotetradec-2-enoyl]amino]cyclopentyl]tetradec-2-enamide
CID 71244459
(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-[(1R,2S)-2-[[(Z)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]-17-hydroxyheptadec-2-enamide
CID 71244468
(Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-18-hydroxyoctadec-2-enoyl]amino]cyclopropyl]-18-hydroxyoctadec-2-enamide
CID 71244472
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopentyl]-17-hydroxyheptadec-2-enamide?
The IUPAC name of (Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopentyl]-17-hydroxyheptadec-2-enamide (CID 71244502) is (Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopentyl]-17-hydroxyheptadec-2-enamide.
What is the SMILES notation for (Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopentyl]-17-hydroxyheptadec-2-enamide?
The canonical SMILES for (Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopentyl]-17-hydroxyheptadec-2-enamide is O=C(N[C@H]1CCC[C@H]1NC(=O)/C(F)=C/CCCCCCCCCCCCCCO)/C(F)=C/CCCCCCCCCCCCCCO.
What is the InChIKey of (Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopentyl]-17-hydroxyheptadec-2-enamide?
The InChIKey is DLTGZFOJTVIQCL-MHPPCESVSA-N. The full InChI is InChI=1S/C39H70F2N2O4/c40-34(28-23-19-15-11-7-3-1-5-9-13-17-21-25-32-44)38(46)42-36-30-27-31-37(36)43-39(47)35(41)29-24-20-16-12-8-4-2-6-10-14-18-22-26-33-45/h28-29,36-37,44-45H,1-27,30-33H2,(H,42,46)(H,43,47)/b34-28-,35-29-/t36-,37+.
What are the key properties of (Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopentyl]-17-hydroxyheptadec-2-enamide?
(Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopentyl]-17-hydroxyheptadec-2-enamide has a molecular weight of 668.99 g/mol, XLogP of 9.97, 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-[(1S,2R)-2-[[(Z)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopentyl]-17-hydroxyheptadec-2-enamide is sourced from PubChem (CID 71244502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).