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

C20H30F2N2O4 — CID 11475069

IUPACN-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]hexanamide
SMILESCCCCCC(=O)NC(CO)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O
InChIInChI=1S/C20H30F2N2O4/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/h7-8,10,17-19,25,27H,3-6,9,11-12H2,1-2H3,(H,23,26)(H,24,28)/t17?,18-,19-/m0/s1
InChIKeyAGLJETNZUTWVEL-MNNMKWMVSA-N
MW400.47 g/mol
LogP1.82
Rot. Bonds12

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

N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]hexanamide (PubChem CID 11475069) has the molecular formula C20H30F2N2O4 and a molecular weight of 400.47 g/mol. Its IUPAC name is N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]hexanamide.

Molecular Properties

Compound NameN-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]hexanamide
PubChem CID11475069
Molecular FormulaC20H30F2N2O4
Molecular Weight400.47 g/mol
Exact Mass400.22
IUPAC NameN-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]hexanamide
SMILESCCCCCC(=O)NC(CO)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O
InChIInChI=1S/C20H30F2N2O4/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/h7-8,10,17-19,25,27H,3-6,9,11-12H2,1-2H3,(H,23,26)(H,24,28)/t17?,18-,19-/m0/s1
InChIKeyAGLJETNZUTWVEL-MNNMKWMVSA-N
XLogP1.82
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 51.82
H-Bond Donors ≤ 54
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-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]hexanamide?
The IUPAC name of N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]hexanamide (CID 11475069) is N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]hexanamide.
What is the SMILES notation for N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]hexanamide?
The canonical SMILES for N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]hexanamide is CCCCCC(=O)NC(CO)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O.
What is the InChIKey of N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]hexanamide?
The InChIKey is AGLJETNZUTWVEL-MNNMKWMVSA-N. The full InChI is InChI=1S/C20H30F2N2O4/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/h7-8,10,17-19,25,27H,3-6,9,11-12H2,1-2H3,(H,23,26)(H,24,28)/t17?,18-,19-/m0/s1.
What are the key properties of N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]hexanamide?
N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]hexanamide has a molecular weight of 400.47 g/mol, XLogP of 1.82, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]hexanamide is sourced from PubChem (CID 11475069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).