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

C20H30F2N2O4 — CID 11234977

IUPACN-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-2-propoxyacetamide
SMILESCCCOCC(=O)NC(CC)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O
InChIInChI=1S/C20H30F2N2O4/c1-4-6-28-12-20(27)24-17(5-2)11-19(26)18(23-13(3)25)9-14-7-15(21)10-16(22)8-14/h7-8,10,17-19,26H,4-6,9,11-12H2,1-3H3,(H,23,25)(H,24,27)/t17?,18-,19-/m0/s1
InChIKeyQNTVWACTZBXTKR-MNNMKWMVSA-N
MW400.47 g/mol
LogP2.08
Rot. Bonds12

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

N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-2-propoxyacetamide (PubChem CID 11234977) has the molecular formula C20H30F2N2O4 and a molecular weight of 400.47 g/mol. Its IUPAC name is N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-2-propoxyacetamide.

Molecular Properties

Compound NameN-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-2-propoxyacetamide
PubChem CID11234977
Molecular FormulaC20H30F2N2O4
Molecular Weight400.47 g/mol
Exact Mass400.22
IUPAC NameN-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-2-propoxyacetamide
SMILESCCCOCC(=O)NC(CC)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O
InChIInChI=1S/C20H30F2N2O4/c1-4-6-28-12-20(27)24-17(5-2)11-19(26)18(23-13(3)25)9-14-7-15(21)10-16(22)8-14/h7-8,10,17-19,26H,4-6,9,11-12H2,1-3H3,(H,23,25)(H,24,27)/t17?,18-,19-/m0/s1
InChIKeyQNTVWACTZBXTKR-MNNMKWMVSA-N
XLogP2.08
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-propoxyacetamide?
The IUPAC name of N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-2-propoxyacetamide (CID 11234977) is N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-2-propoxyacetamide.
What is the SMILES notation for N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-2-propoxyacetamide?
The canonical SMILES for N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-2-propoxyacetamide is CCCOCC(=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-propoxyacetamide?
The InChIKey is QNTVWACTZBXTKR-MNNMKWMVSA-N. The full InChI is InChI=1S/C20H30F2N2O4/c1-4-6-28-12-20(27)24-17(5-2)11-19(26)18(23-13(3)25)9-14-7-15(21)10-16(22)8-14/h7-8,10,17-19,26H,4-6,9,11-12H2,1-3H3,(H,23,25)(H,24,27)/t17?,18-,19-/m0/s1.
What are the key properties of N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-2-propoxyacetamide?
N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]-2-propoxyacetamide has a molecular weight of 400.47 g/mol, XLogP of 2.08, 12 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-propoxyacetamide is sourced from PubChem (CID 11234977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).