(E)-2-fluoro-N-[(1S,2R)-2-[[(E)-2-fluoro-11-hydroxyundec-2-enoyl]amino]cyclopentyl]-11-hydroxyundec-2-enamide

C27H46F2N2O4 — CID 71244500

IUPAC(E)-2-fluoro-N-[(1S,2R)-2-[[(E)-2-fluoro-11-hydroxyundec-2-enoyl]amino]cyclopentyl]-11-hydroxyundec-2-enamide
SMILESO=C(N[C@H]1CCC[C@H]1NC(=O)/C(F)=C\CCCCCCCCO)/C(F)=C\CCCCCCCCO
InChIInChI=1S/C27H46F2N2O4/c28-22(16-11-7-3-1-5-9-13-20-32)26(34)30-24-18-15-19-25(24)31-27(35)23(29)17-12-8-4-2-6-10-14-21-33/h16-17,24-25,32-33H,1-15,18-21H2,(H,30,34)(H,31,35)/b22-16+,23-17+/t24-,25+
InChIKeyRXTGTFVANMLZNK-RZQKHREGSA-N
MW500.67 g/mol
LogP5.29
Rot. Bonds20

About (E)-2-fluoro-N-[(1S,2R)-2-[[(E)-2-fluoro-11-hydroxyundec-2-enoyl]amino]cyclopentyl]-11-hydroxyundec-2-enamide

(E)-2-fluoro-N-[(1S,2R)-2-[[(E)-2-fluoro-11-hydroxyundec-2-enoyl]amino]cyclopentyl]-11-hydroxyundec-2-enamide (PubChem CID 71244500) has the molecular formula C27H46F2N2O4 and a molecular weight of 500.67 g/mol. Its IUPAC name is (E)-2-fluoro-N-[(1S,2R)-2-[[(E)-2-fluoro-11-hydroxyundec-2-enoyl]amino]cyclopentyl]-11-hydroxyundec-2-enamide.

Molecular Properties

Compound Name(E)-2-fluoro-N-[(1S,2R)-2-[[(E)-2-fluoro-11-hydroxyundec-2-enoyl]amino]cyclopentyl]-11-hydroxyundec-2-enamide
PubChem CID71244500
Molecular FormulaC27H46F2N2O4
Molecular Weight500.67 g/mol
Exact Mass500.34
IUPAC Name(E)-2-fluoro-N-[(1S,2R)-2-[[(E)-2-fluoro-11-hydroxyundec-2-enoyl]amino]cyclopentyl]-11-hydroxyundec-2-enamide
SMILESO=C(N[C@H]1CCC[C@H]1NC(=O)/C(F)=C\CCCCCCCCO)/C(F)=C\CCCCCCCCO
InChIInChI=1S/C27H46F2N2O4/c28-22(16-11-7-3-1-5-9-13-20-32)26(34)30-24-18-15-19-25(24)31-27(35)23(29)17-12-8-4-2-6-10-14-21-33/h16-17,24-25,32-33H,1-15,18-21H2,(H,30,34)(H,31,35)/b22-16+,23-17+/t24-,25+
InChIKeyRXTGTFVANMLZNK-RZQKHREGSA-N
XLogP5.29
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.67
LogP ≤ 55.29
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-[(1S,2R)-2-[[(E)-2-fluoro-11-hydroxyundec-2-enoyl]amino]cyclopentyl]-11-hydroxyundec-2-enamide?
The IUPAC name of (E)-2-fluoro-N-[(1S,2R)-2-[[(E)-2-fluoro-11-hydroxyundec-2-enoyl]amino]cyclopentyl]-11-hydroxyundec-2-enamide (CID 71244500) is (E)-2-fluoro-N-[(1S,2R)-2-[[(E)-2-fluoro-11-hydroxyundec-2-enoyl]amino]cyclopentyl]-11-hydroxyundec-2-enamide.
What is the SMILES notation for (E)-2-fluoro-N-[(1S,2R)-2-[[(E)-2-fluoro-11-hydroxyundec-2-enoyl]amino]cyclopentyl]-11-hydroxyundec-2-enamide?
The canonical SMILES for (E)-2-fluoro-N-[(1S,2R)-2-[[(E)-2-fluoro-11-hydroxyundec-2-enoyl]amino]cyclopentyl]-11-hydroxyundec-2-enamide is O=C(N[C@H]1CCC[C@H]1NC(=O)/C(F)=C\CCCCCCCCO)/C(F)=C\CCCCCCCCO.
What is the InChIKey of (E)-2-fluoro-N-[(1S,2R)-2-[[(E)-2-fluoro-11-hydroxyundec-2-enoyl]amino]cyclopentyl]-11-hydroxyundec-2-enamide?
The InChIKey is RXTGTFVANMLZNK-RZQKHREGSA-N. The full InChI is InChI=1S/C27H46F2N2O4/c28-22(16-11-7-3-1-5-9-13-20-32)26(34)30-24-18-15-19-25(24)31-27(35)23(29)17-12-8-4-2-6-10-14-21-33/h16-17,24-25,32-33H,1-15,18-21H2,(H,30,34)(H,31,35)/b22-16+,23-17+/t24-,25+.
What are the key properties of (E)-2-fluoro-N-[(1S,2R)-2-[[(E)-2-fluoro-11-hydroxyundec-2-enoyl]amino]cyclopentyl]-11-hydroxyundec-2-enamide?
(E)-2-fluoro-N-[(1S,2R)-2-[[(E)-2-fluoro-11-hydroxyundec-2-enoyl]amino]cyclopentyl]-11-hydroxyundec-2-enamide has a molecular weight of 500.67 g/mol, XLogP of 5.29, 20 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-11-hydroxyundec-2-enoyl]amino]cyclopentyl]-11-hydroxyundec-2-enamide is sourced from PubChem (CID 71244500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).