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

C22H32F2N2O4 — CID 11350806

IUPACN-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]-3-cyclopentylpropanamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CC(CO)NC(=O)CCC1CCCC1
InChIInChI=1S/C22H32F2N2O4/c1-14(28)25-20(10-16-8-17(23)11-18(24)9-16)21(29)12-19(13-27)26-22(30)7-6-15-4-2-3-5-15/h8-9,11,15,19-21,27,29H,2-7,10,12-13H2,1H3,(H,25,28)(H,26,30)/t19?,20-,21-/m0/s1
InChIKeyMWPQLWXXOSRPHN-AKQSQHNNSA-N
MW426.50 g/mol
LogP2.21
Rot. Bonds11

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

N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]-3-cyclopentylpropanamide (PubChem CID 11350806) has the molecular formula C22H32F2N2O4 and a molecular weight of 426.50 g/mol. Its IUPAC name is N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]-3-cyclopentylpropanamide.

Molecular Properties

Compound NameN-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]-3-cyclopentylpropanamide
PubChem CID11350806
Molecular FormulaC22H32F2N2O4
Molecular Weight426.50 g/mol
Exact Mass426.23
IUPAC NameN-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]-3-cyclopentylpropanamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CC(CO)NC(=O)CCC1CCCC1
InChIInChI=1S/C22H32F2N2O4/c1-14(28)25-20(10-16-8-17(23)11-18(24)9-16)21(29)12-19(13-27)26-22(30)7-6-15-4-2-3-5-15/h8-9,11,15,19-21,27,29H,2-7,10,12-13H2,1H3,(H,25,28)(H,26,30)/t19?,20-,21-/m0/s1
InChIKeyMWPQLWXXOSRPHN-AKQSQHNNSA-N
XLogP2.21
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(6S,7S)-7-acetamido-8-(3,5-difluorophenyl)-6-hydroxyoctan-4-yl]pentanamide
CID 11153749
N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-4-hydroxyhexan-2-yl]-4-methylpentanamide
CID 11749437
N-[(2S)-4-amino-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 143116996
(E)-N-[(5S,6S)-6-acetamido-7-(3,5-difluorophenyl)-5-hydroxyheptan-3-yl]pent-2-enamide
CID 11176505
1-N-[(2S,3R)-5-(3-cyclopentylpropanoylamino)-1-(3,5-difluorophenyl)-3-hydroxypentan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69420474
methyl 4-[[(6S)-1-cyclohexyl-6-hydroxy-7-[(4-methoxy-4-oxobutanoyl)amino]-8-phenyloctan-4-yl]amino]-4-oxobutanoate
CID 70315327
1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexane-1-carboxylic acid
CID 69408618
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-methyl-2-propylcyclopropyl)amino]butan-2-yl]acetamide
CID 16656862
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(5R)-3-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68538482
4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-N-cyclohexyloxane-4-carboxamide
CID 69403915
N-[4-[[1-(4-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591487
N-[4-[[1-(3-tert-butyl-5-chlorophenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591413

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]-3-cyclopentylpropanamide?
The IUPAC name of N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]-3-cyclopentylpropanamide (CID 11350806) is N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]-3-cyclopentylpropanamide.
What is the SMILES notation for N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]-3-cyclopentylpropanamide?
The canonical SMILES for N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]-3-cyclopentylpropanamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CC(CO)NC(=O)CCC1CCCC1.
What is the InChIKey of N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]-3-cyclopentylpropanamide?
The InChIKey is MWPQLWXXOSRPHN-AKQSQHNNSA-N. The full InChI is InChI=1S/C22H32F2N2O4/c1-14(28)25-20(10-16-8-17(23)11-18(24)9-16)21(29)12-19(13-27)26-22(30)7-6-15-4-2-3-5-15/h8-9,11,15,19-21,27,29H,2-7,10,12-13H2,1H3,(H,25,28)(H,26,30)/t19?,20-,21-/m0/s1.
What are the key properties of N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]-3-cyclopentylpropanamide?
N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]-3-cyclopentylpropanamide has a molecular weight of 426.50 g/mol, XLogP of 2.21, 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]-3-cyclopentylpropanamide is sourced from PubChem (CID 11350806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).