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

C20H30F2N2O4 — CID 11234978

IUPACN-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]-4-methylpentanamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CC(CO)NC(=O)CCC(C)C
InChIInChI=1S/C20H30F2N2O4/c1-12(2)4-5-20(28)24-17(11-25)10-19(27)18(23-13(3)26)8-14-6-15(21)9-16(22)7-14/h6-7,9,12,17-19,25,27H,4-5,8,10-11H2,1-3H3,(H,23,26)(H,24,28)/t17?,18-,19-/m0/s1
InChIKeyRDWBDOKJJQNWMX-MNNMKWMVSA-N
MW400.47 g/mol
LogP1.68
Rot. Bonds11

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

N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]-4-methylpentanamide (PubChem CID 11234978) 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]-4-methylpentanamide.

Molecular Properties

Compound NameN-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]-4-methylpentanamide
PubChem CID11234978
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]-4-methylpentanamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CC(CO)NC(=O)CCC(C)C
InChIInChI=1S/C20H30F2N2O4/c1-12(2)4-5-20(28)24-17(11-25)10-19(27)18(23-13(3)26)8-14-6-15(21)9-16(22)7-14/h6-7,9,12,17-19,25,27H,4-5,8,10-11H2,1-3H3,(H,23,26)(H,24,28)/t17?,18-,19-/m0/s1
InChIKeyRDWBDOKJJQNWMX-MNNMKWMVSA-N
XLogP1.68
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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]-4-methylpentanamide?
The IUPAC name of N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]-4-methylpentanamide (CID 11234978) is N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]-4-methylpentanamide.
What is the SMILES notation for N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]-4-methylpentanamide?
The canonical SMILES for N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]-4-methylpentanamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CC(CO)NC(=O)CCC(C)C.
What is the InChIKey of N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]-4-methylpentanamide?
The InChIKey is RDWBDOKJJQNWMX-MNNMKWMVSA-N. The full InChI is InChI=1S/C20H30F2N2O4/c1-12(2)4-5-20(28)24-17(11-25)10-19(27)18(23-13(3)26)8-14-6-15(21)9-16(22)7-14/h6-7,9,12,17-19,25,27H,4-5,8,10-11H2,1-3H3,(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]-4-methylpentanamide?
N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]-4-methylpentanamide has a molecular weight of 400.47 g/mol, XLogP of 1.68, 11 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]-4-methylpentanamide is sourced from PubChem (CID 11234978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).