(Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-18-hydroxyoctadec-2-enoyl]amino]cyclopropyl]-18-hydroxyoctadec-2-enamide

C39H70F2N2O4 — CID 71244472

IUPAC(Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-18-hydroxyoctadec-2-enoyl]amino]cyclopropyl]-18-hydroxyoctadec-2-enamide
SMILESO=C(N[C@H]1C[C@H]1NC(=O)/C(F)=C/CCCCCCCCCCCCCCCO)/C(F)=C/CCCCCCCCCCCCCCCO
InChIInChI=1S/C39H70F2N2O4/c40-34(29-25-21-17-13-9-5-1-3-7-11-15-19-23-27-31-44)38(46)42-36-33-37(36)43-39(47)35(41)30-26-22-18-14-10-6-2-4-8-12-16-20-24-28-32-45/h29-30,36-37,44-45H,1-28,31-33H2,(H,42,46)(H,43,47)/b34-29-,35-30-/t36-,37+
InChIKeyJGNDYQNBSOWCDU-ABFAUGGVSA-N
MW668.99 g/mol
LogP9.97
Rot. Bonds34

About (Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-18-hydroxyoctadec-2-enoyl]amino]cyclopropyl]-18-hydroxyoctadec-2-enamide

(Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-18-hydroxyoctadec-2-enoyl]amino]cyclopropyl]-18-hydroxyoctadec-2-enamide (PubChem CID 71244472) 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-18-hydroxyoctadec-2-enoyl]amino]cyclopropyl]-18-hydroxyoctadec-2-enamide.

Molecular Properties

Compound Name(Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-18-hydroxyoctadec-2-enoyl]amino]cyclopropyl]-18-hydroxyoctadec-2-enamide
PubChem CID71244472
Molecular FormulaC39H70F2N2O4
Molecular Weight668.99 g/mol
Exact Mass668.53
IUPAC Name(Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-18-hydroxyoctadec-2-enoyl]amino]cyclopropyl]-18-hydroxyoctadec-2-enamide
SMILESO=C(N[C@H]1C[C@H]1NC(=O)/C(F)=C/CCCCCCCCCCCCCCCO)/C(F)=C/CCCCCCCCCCCCCCCO
InChIInChI=1S/C39H70F2N2O4/c40-34(29-25-21-17-13-9-5-1-3-7-11-15-19-23-27-31-44)38(46)42-36-33-37(36)43-39(47)35(41)30-26-22-18-14-10-6-2-4-8-12-16-20-24-28-32-45/h29-30,36-37,44-45H,1-28,31-33H2,(H,42,46)(H,43,47)/b34-29-,35-30-/t36-,37+
InChIKeyJGNDYQNBSOWCDU-ABFAUGGVSA-N
XLogP9.97
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds34
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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-18-hydroxyoctadec-2-enoyl]amino]cyclopropyl]-18-hydroxyoctadec-2-enamide?
The IUPAC name of (Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-18-hydroxyoctadec-2-enoyl]amino]cyclopropyl]-18-hydroxyoctadec-2-enamide (CID 71244472) is (Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-18-hydroxyoctadec-2-enoyl]amino]cyclopropyl]-18-hydroxyoctadec-2-enamide.
What is the SMILES notation for (Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-18-hydroxyoctadec-2-enoyl]amino]cyclopropyl]-18-hydroxyoctadec-2-enamide?
The canonical SMILES for (Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-18-hydroxyoctadec-2-enoyl]amino]cyclopropyl]-18-hydroxyoctadec-2-enamide is O=C(N[C@H]1C[C@H]1NC(=O)/C(F)=C/CCCCCCCCCCCCCCCO)/C(F)=C/CCCCCCCCCCCCCCCO.
What is the InChIKey of (Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-18-hydroxyoctadec-2-enoyl]amino]cyclopropyl]-18-hydroxyoctadec-2-enamide?
The InChIKey is JGNDYQNBSOWCDU-ABFAUGGVSA-N. The full InChI is InChI=1S/C39H70F2N2O4/c40-34(29-25-21-17-13-9-5-1-3-7-11-15-19-23-27-31-44)38(46)42-36-33-37(36)43-39(47)35(41)30-26-22-18-14-10-6-2-4-8-12-16-20-24-28-32-45/h29-30,36-37,44-45H,1-28,31-33H2,(H,42,46)(H,43,47)/b34-29-,35-30-/t36-,37+.
What are the key properties of (Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-18-hydroxyoctadec-2-enoyl]amino]cyclopropyl]-18-hydroxyoctadec-2-enamide?
(Z)-2-fluoro-N-[(1S,2R)-2-[[(Z)-2-fluoro-18-hydroxyoctadec-2-enoyl]amino]cyclopropyl]-18-hydroxyoctadec-2-enamide has a molecular weight of 668.99 g/mol, XLogP of 9.97, 34 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-18-hydroxyoctadec-2-enoyl]amino]cyclopropyl]-18-hydroxyoctadec-2-enamide is sourced from PubChem (CID 71244472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).