(E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]hex-3-enamide

C20H28F2N2O3 — CID 11176504

IUPAC(E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]hex-3-enamide
SMILESCC/C=C/CC(=O)NC(C)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O
InChIInChI=1S/C20H28F2N2O3/c1-4-5-6-7-20(27)23-13(2)8-19(26)18(24-14(3)25)11-15-9-16(21)12-17(22)10-15/h5-6,9-10,12-13,18-19,26H,4,7-8,11H2,1-3H3,(H,23,27)(H,24,25)/b6-5+/t13?,18-,19-/m0/s1
InChIKeyFWGFNQGAXBGWCM-GLEOPWAJSA-N
MW382.45 g/mol
LogP2.62
Rot. Bonds10

About (E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]hex-3-enamide

(E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]hex-3-enamide (PubChem CID 11176504) has the molecular formula C20H28F2N2O3 and a molecular weight of 382.45 g/mol. Its IUPAC name is (E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]hex-3-enamide.

Molecular Properties

Compound Name(E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]hex-3-enamide
PubChem CID11176504
Molecular FormulaC20H28F2N2O3
Molecular Weight382.45 g/mol
Exact Mass382.21
IUPAC Name(E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]hex-3-enamide
SMILESCC/C=C/CC(=O)NC(C)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O
InChIInChI=1S/C20H28F2N2O3/c1-4-5-6-7-20(27)23-13(2)8-19(26)18(24-14(3)25)11-15-9-16(21)12-17(22)10-15/h5-6,9-10,12-13,18-19,26H,4,7-8,11H2,1-3H3,(H,23,27)(H,24,25)/b6-5+/t13?,18-,19-/m0/s1
InChIKeyFWGFNQGAXBGWCM-GLEOPWAJSA-N
XLogP2.62
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.62
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-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]hex-3-enamide?
The IUPAC name of (E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]hex-3-enamide (CID 11176504) is (E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]hex-3-enamide.
What is the SMILES notation for (E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]hex-3-enamide?
The canonical SMILES for (E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]hex-3-enamide is CC/C=C/CC(=O)NC(C)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O.
What is the InChIKey of (E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]hex-3-enamide?
The InChIKey is FWGFNQGAXBGWCM-GLEOPWAJSA-N. The full InChI is InChI=1S/C20H28F2N2O3/c1-4-5-6-7-20(27)23-13(2)8-19(26)18(24-14(3)25)11-15-9-16(21)12-17(22)10-15/h5-6,9-10,12-13,18-19,26H,4,7-8,11H2,1-3H3,(H,23,27)(H,24,25)/b6-5+/t13?,18-,19-/m0/s1.
What are the key properties of (E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]hex-3-enamide?
(E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]hex-3-enamide has a molecular weight of 382.45 g/mol, XLogP of 2.62, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]hex-3-enamide is sourced from PubChem (CID 11176504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).