N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-2-ethoxyacetamide

C19H28F2N2O4 — CID 11440565

IUPACN-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-2-ethoxyacetamide
SMILESCCOCC(=O)NC(CC)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O
InChIInChI=1S/C19H28F2N2O4/c1-4-16(23-19(26)11-27-5-2)10-18(25)17(22-12(3)24)8-13-6-14(20)9-15(21)7-13/h6-7,9,16-18,25H,4-5,8,10-11H2,1-3H3,(H,22,24)(H,23,26)/t16?,17-,18-/m0/s1
InChIKeyODZHRCGFFRHVTH-FQECFTEESA-N
MW386.44 g/mol
LogP1.69
Rot. Bonds11

About N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-2-ethoxyacetamide

N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-2-ethoxyacetamide (PubChem CID 11440565) has the molecular formula C19H28F2N2O4 and a molecular weight of 386.44 g/mol. Its IUPAC name is N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-2-ethoxyacetamide.

Molecular Properties

Compound NameN-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-2-ethoxyacetamide
PubChem CID11440565
Molecular FormulaC19H28F2N2O4
Molecular Weight386.44 g/mol
Exact Mass386.20
IUPAC NameN-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-2-ethoxyacetamide
SMILESCCOCC(=O)NC(CC)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O
InChIInChI=1S/C19H28F2N2O4/c1-4-16(23-19(26)11-27-5-2)10-18(25)17(22-12(3)24)8-13-6-14(20)9-15(21)7-13/h6-7,9,16-18,25H,4-5,8,10-11H2,1-3H3,(H,22,24)(H,23,26)/t16?,17-,18-/m0/s1
InChIKeyODZHRCGFFRHVTH-FQECFTEESA-N
XLogP1.69
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-2-ethoxyacetamide?
The IUPAC name of N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-2-ethoxyacetamide (CID 11440565) is N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-2-ethoxyacetamide.
What is the SMILES notation for N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-2-ethoxyacetamide?
The canonical SMILES for N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-2-ethoxyacetamide is CCOCC(=O)NC(CC)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O.
What is the InChIKey of N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-2-ethoxyacetamide?
The InChIKey is ODZHRCGFFRHVTH-FQECFTEESA-N. The full InChI is InChI=1S/C19H28F2N2O4/c1-4-16(23-19(26)11-27-5-2)10-18(25)17(22-12(3)24)8-13-6-14(20)9-15(21)7-13/h6-7,9,16-18,25H,4-5,8,10-11H2,1-3H3,(H,22,24)(H,23,26)/t16?,17-,18-/m0/s1.
What are the key properties of N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-2-ethoxyacetamide?
N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-2-ethoxyacetamide has a molecular weight of 386.44 g/mol, XLogP of 1.69, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-2-ethoxyacetamide is sourced from PubChem (CID 11440565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).