(E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-1,5-dihydroxyheptan-3-yl]hex-3-enamide

C21H30F2N2O4 — CID 11235296

IUPAC(E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-1,5-dihydroxyheptan-3-yl]hex-3-enamide
SMILESCC/C=C/CC(=O)NC(CCO)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O
InChIInChI=1S/C21H30F2N2O4/c1-3-4-5-6-21(29)25-18(7-8-26)13-20(28)19(24-14(2)27)11-15-9-16(22)12-17(23)10-15/h4-5,9-10,12,18-20,26,28H,3,6-8,11,13H2,1-2H3,(H,24,27)(H,25,29)/b5-4+/t18?,19-,20-/m0/s1
InChIKeySILVENDAHNQSFU-UHFVYCGKSA-N
MW412.48 g/mol
LogP1.99
Rot. Bonds12

About (E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-1,5-dihydroxyheptan-3-yl]hex-3-enamide

(E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-1,5-dihydroxyheptan-3-yl]hex-3-enamide (PubChem CID 11235296) has the molecular formula C21H30F2N2O4 and a molecular weight of 412.48 g/mol. Its IUPAC name is (E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-1,5-dihydroxyheptan-3-yl]hex-3-enamide.

Molecular Properties

Compound Name(E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-1,5-dihydroxyheptan-3-yl]hex-3-enamide
PubChem CID11235296
Molecular FormulaC21H30F2N2O4
Molecular Weight412.48 g/mol
Exact Mass412.22
IUPAC Name(E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-1,5-dihydroxyheptan-3-yl]hex-3-enamide
SMILESCC/C=C/CC(=O)NC(CCO)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O
InChIInChI=1S/C21H30F2N2O4/c1-3-4-5-6-21(29)25-18(7-8-26)13-20(28)19(24-14(2)27)11-15-9-16(22)12-17(23)10-15/h4-5,9-10,12,18-20,26,28H,3,6-8,11,13H2,1-2H3,(H,24,27)(H,25,29)/b5-4+/t18?,19-,20-/m0/s1
InChIKeySILVENDAHNQSFU-UHFVYCGKSA-N
XLogP1.99
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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)-1,5-dihydroxyheptan-3-yl]hex-3-enamide?
The IUPAC name of (E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-1,5-dihydroxyheptan-3-yl]hex-3-enamide (CID 11235296) is (E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-1,5-dihydroxyheptan-3-yl]hex-3-enamide.
What is the SMILES notation for (E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-1,5-dihydroxyheptan-3-yl]hex-3-enamide?
The canonical SMILES for (E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-1,5-dihydroxyheptan-3-yl]hex-3-enamide is CC/C=C/CC(=O)NC(CCO)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)-1,5-dihydroxyheptan-3-yl]hex-3-enamide?
The InChIKey is SILVENDAHNQSFU-UHFVYCGKSA-N. The full InChI is InChI=1S/C21H30F2N2O4/c1-3-4-5-6-21(29)25-18(7-8-26)13-20(28)19(24-14(2)27)11-15-9-16(22)12-17(23)10-15/h4-5,9-10,12,18-20,26,28H,3,6-8,11,13H2,1-2H3,(H,24,27)(H,25,29)/b5-4+/t18?,19-,20-/m0/s1.
What are the key properties of (E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-1,5-dihydroxyheptan-3-yl]hex-3-enamide?
(E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-1,5-dihydroxyheptan-3-yl]hex-3-enamide has a molecular weight of 412.48 g/mol, XLogP of 1.99, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-1,5-dihydroxyheptan-3-yl]hex-3-enamide is sourced from PubChem (CID 11235296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).