(E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]hex-2-enamide

C20H28F2N2O4 — CID 11211685

IUPAC(E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]hex-2-enamide
SMILESCCC/C=C/C(=O)NC(CO)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O
InChIInChI=1S/C20H28F2N2O4/c1-3-4-5-6-20(28)24-17(12-25)11-19(27)18(23-13(2)26)9-14-7-15(21)10-16(22)8-14/h5-8,10,17-19,25,27H,3-4,9,11-12H2,1-2H3,(H,23,26)(H,24,28)/b6-5+/t17?,18-,19-/m0/s1
InChIKeyGOFQCKBWBWQPRE-HMFVNXTCSA-N
MW398.45 g/mol
LogP1.60
Rot. Bonds11

About (E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]hex-2-enamide

(E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]hex-2-enamide (PubChem CID 11211685) has the molecular formula C20H28F2N2O4 and a molecular weight of 398.45 g/mol. Its IUPAC name is (E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]hex-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]hex-2-enamide
PubChem CID11211685
Molecular FormulaC20H28F2N2O4
Molecular Weight398.45 g/mol
Exact Mass398.20
IUPAC Name(E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]hex-2-enamide
SMILESCCC/C=C/C(=O)NC(CO)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O
InChIInChI=1S/C20H28F2N2O4/c1-3-4-5-6-20(28)24-17(12-25)11-19(27)18(23-13(2)26)9-14-7-15(21)10-16(22)8-14/h5-8,10,17-19,25,27H,3-4,9,11-12H2,1-2H3,(H,23,26)(H,24,28)/b6-5+/t17?,18-,19-/m0/s1
InChIKeyGOFQCKBWBWQPRE-HMFVNXTCSA-N
XLogP1.60
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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)-1,4-dihydroxyhexan-2-yl]hex-2-enamide?
The IUPAC name of (E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]hex-2-enamide (CID 11211685) is (E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]hex-2-enamide.
What is the SMILES notation for (E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]hex-2-enamide?
The canonical SMILES for (E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]hex-2-enamide is CCC/C=C/C(=O)NC(CO)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)-1,4-dihydroxyhexan-2-yl]hex-2-enamide?
The InChIKey is GOFQCKBWBWQPRE-HMFVNXTCSA-N. The full InChI is InChI=1S/C20H28F2N2O4/c1-3-4-5-6-20(28)24-17(12-25)11-19(27)18(23-13(2)26)9-14-7-15(21)10-16(22)8-14/h5-8,10,17-19,25,27H,3-4,9,11-12H2,1-2H3,(H,23,26)(H,24,28)/b6-5+/t17?,18-,19-/m0/s1.
What are the key properties of (E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]hex-2-enamide?
(E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]hex-2-enamide has a molecular weight of 398.45 g/mol, XLogP of 1.60, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]hex-2-enamide is sourced from PubChem (CID 11211685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).