(E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]hex-3-enamide

C21H30F2N2O3 — CID 11234872

IUPAC(E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]hex-3-enamide
SMILESCC/C=C/CC(=O)NC(CC)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O
InChIInChI=1S/C21H30F2N2O3/c1-4-6-7-8-21(28)25-18(5-2)13-20(27)19(24-14(3)26)11-15-9-16(22)12-17(23)10-15/h6-7,9-10,12,18-20,27H,4-5,8,11,13H2,1-3H3,(H,24,26)(H,25,28)/b7-6+/t18?,19-,20-/m0/s1
InChIKeyVTPHHBKQARPOQK-JPZXVFPRSA-N
MW396.48 g/mol
LogP3.01
Rot. Bonds11

About (E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]hex-3-enamide

(E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]hex-3-enamide (PubChem CID 11234872) has the molecular formula C21H30F2N2O3 and a molecular weight of 396.48 g/mol. Its IUPAC name is (E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]hex-3-enamide.

Molecular Properties

Compound Name(E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]hex-3-enamide
PubChem CID11234872
Molecular FormulaC21H30F2N2O3
Molecular Weight396.48 g/mol
Exact Mass396.22
IUPAC Name(E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]hex-3-enamide
SMILESCC/C=C/CC(=O)NC(CC)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O
InChIInChI=1S/C21H30F2N2O3/c1-4-6-7-8-21(28)25-18(5-2)13-20(27)19(24-14(3)26)11-15-9-16(22)12-17(23)10-15/h6-7,9-10,12,18-20,27H,4-5,8,11,13H2,1-3H3,(H,24,26)(H,25,28)/b7-6+/t18?,19-,20-/m0/s1
InChIKeyVTPHHBKQARPOQK-JPZXVFPRSA-N
XLogP3.01
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]hex-3-enamide?
The IUPAC name of (E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]hex-3-enamide (CID 11234872) is (E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]hex-3-enamide.
What is the SMILES notation for (E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]hex-3-enamide?
The canonical SMILES for (E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]hex-3-enamide is CC/C=C/CC(=O)NC(CC)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O.
What is the InChIKey of (E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]hex-3-enamide?
The InChIKey is VTPHHBKQARPOQK-JPZXVFPRSA-N. The full InChI is InChI=1S/C21H30F2N2O3/c1-4-6-7-8-21(28)25-18(5-2)13-20(27)19(24-14(3)26)11-15-9-16(22)12-17(23)10-15/h6-7,9-10,12,18-20,27H,4-5,8,11,13H2,1-3H3,(H,24,26)(H,25,28)/b7-6+/t18?,19-,20-/m0/s1.
What are the key properties of (E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]hex-3-enamide?
(E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]hex-3-enamide has a molecular weight of 396.48 g/mol, XLogP of 3.01, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]hex-3-enamide is sourced from PubChem (CID 11234872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).