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

C24H30F2N2O4 — CID 11236229

IUPACN-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]-4-phenylbutanamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CC(CO)NC(=O)CCCc1ccccc1
InChIInChI=1S/C24H30F2N2O4/c1-16(30)27-22(12-18-10-19(25)13-20(26)11-18)23(31)14-21(15-29)28-24(32)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10-11,13,21-23,29,31H,5,8-9,12,14-15H2,1H3,(H,27,30)(H,28,32)/t21?,22-,23-/m0/s1
InChIKeyPKLYWLZEAVBPGS-KXNJDZORSA-N
MW448.51 g/mol
LogP2.26
Rot. Bonds12

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

N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]-4-phenylbutanamide (PubChem CID 11236229) has the molecular formula C24H30F2N2O4 and a molecular weight of 448.51 g/mol. Its IUPAC name is N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]-4-phenylbutanamide
PubChem CID11236229
Molecular FormulaC24H30F2N2O4
Molecular Weight448.51 g/mol
Exact Mass448.22
IUPAC NameN-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]-4-phenylbutanamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CC(CO)NC(=O)CCCc1ccccc1
InChIInChI=1S/C24H30F2N2O4/c1-16(30)27-22(12-18-10-19(25)13-20(26)11-18)23(31)14-21(15-29)28-24(32)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10-11,13,21-23,29,31H,5,8-9,12,14-15H2,1H3,(H,27,30)(H,28,32)/t21?,22-,23-/m0/s1
InChIKeyPKLYWLZEAVBPGS-KXNJDZORSA-N
XLogP2.26
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2s)-2-[(3r)-3-(Acetylamino)-3-(2-Methylpropyl)-2-Oxopyrrolidin-1-Yl]-N-{(1r,2s)-3-(3,5-Difluorophenyl)-1-Hydroxy-1-[(2r,4r)-4-Propoxypyrrolidin-2-Yl]propan-2-Yl}-4-Phenylbutanamide
CID 11578322
(1r,3s)-3-[1-(Acetylamino)-1-Methylethyl]-N-[(1s,2s,4r)-1-Benzyl-5-(Butylamino)-2-Hydroxy-4-Methyl-5-Oxopentyl]cyclohexanecarboxamide
CID 45259044
(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4S)-4-hydroxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide
CID 11505418
2,2-dimethylpropyl-[(2~{R},3~{S})-3-(2,2-diphenylethanoylamino)-2-oxidanyl-4-phenyl-butyl]azanium
CID 155920141
(2S)-2-[(3S)-3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-hydroxypyrrolidin-2-yl]propan-2-yl]-4-phenylbutanamide
CID 11628699
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3,6-dihydroxy-5-methyldecan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 44342336
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-methyl-3-phenylpropanamide
CID 5459524
(2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-N-[(2S)-1-hydroxy-5-phenylpentan-2-yl]propanamide
CID 9910028
(S)-N-((2S,3R)-1-cyclohexyl-3-hydroxy-4-oxo-5-phenylpentan-2-yl)-2-(2-(3,5-difluorophenyl)acetamido)-4-methylpentanamide
CID 10459991
(2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-2-[(3R)-2-oxo-3-propan-2-ylpyrrolidin-1-yl]-4-phenylbutanamide
CID 11541583
(2S)-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl]-2-[(3S)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-4-phenylbutanamide
CID 11642873
[(2R)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-[(4-fluorophenyl)methyl]hex-5-enoate
CID 44201514

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]-4-phenylbutanamide?
The IUPAC name of N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]-4-phenylbutanamide (CID 11236229) is N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]-4-phenylbutanamide.
What is the SMILES notation for N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]-4-phenylbutanamide?
The canonical SMILES for N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]-4-phenylbutanamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CC(CO)NC(=O)CCCc1ccccc1.
What is the InChIKey of N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]-4-phenylbutanamide?
The InChIKey is PKLYWLZEAVBPGS-KXNJDZORSA-N. The full InChI is InChI=1S/C24H30F2N2O4/c1-16(30)27-22(12-18-10-19(25)13-20(26)11-18)23(31)14-21(15-29)28-24(32)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10-11,13,21-23,29,31H,5,8-9,12,14-15H2,1H3,(H,27,30)(H,28,32)/t21?,22-,23-/m0/s1.
What are the key properties of N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]-4-phenylbutanamide?
N-[(4S,5S)-5-acetamido-6-(3,5-difluorophenyl)-1,4-dihydroxyhexan-2-yl]-4-phenylbutanamide has a molecular weight of 448.51 g/mol, XLogP of 2.26, 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]-4-phenylbutanamide is sourced from PubChem (CID 11236229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).