N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(1,3-dioxolan-2-yl)ethylamino]-3-hydroxybutan-2-yl]-2-(4-propan-2-ylphenyl)acetamide

C26H34F2N2O4 — CID 68663151

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(1,3-dioxolan-2-yl)ethylamino]-3-hydroxybutan-2-yl]-2-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCCC2OCCO2)cc1
InChIInChI=1S/C26H34F2N2O4/c1-17(2)20-5-3-18(4-6-20)14-25(32)30-23(13-19-11-21(27)15-22(28)12-19)24(31)16-29-8-7-26-33-9-10-34-26/h3-6,11-12,15,17,23-24,26,29,31H,7-10,13-14,16H2,1-2H3,(H,30,32)/t23-,24+/m0/s1
InChIKeyDHEZLUTVWMVTPG-BJKOFHAPSA-N
MW476.56 g/mol
LogP3.07
Rot. Bonds12

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(1,3-dioxolan-2-yl)ethylamino]-3-hydroxybutan-2-yl]-2-(4-propan-2-ylphenyl)acetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(1,3-dioxolan-2-yl)ethylamino]-3-hydroxybutan-2-yl]-2-(4-propan-2-ylphenyl)acetamide (PubChem CID 68663151) has the molecular formula C26H34F2N2O4 and a molecular weight of 476.56 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(1,3-dioxolan-2-yl)ethylamino]-3-hydroxybutan-2-yl]-2-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(1,3-dioxolan-2-yl)ethylamino]-3-hydroxybutan-2-yl]-2-(4-propan-2-ylphenyl)acetamide
PubChem CID68663151
Molecular FormulaC26H34F2N2O4
Molecular Weight476.56 g/mol
Exact Mass476.25
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(1,3-dioxolan-2-yl)ethylamino]-3-hydroxybutan-2-yl]-2-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCCC2OCCO2)cc1
InChIInChI=1S/C26H34F2N2O4/c1-17(2)20-5-3-18(4-6-20)14-25(32)30-23(13-19-11-21(27)15-22(28)12-19)24(31)16-29-8-7-26-33-9-10-34-26/h3-6,11-12,15,17,23-24,26,29,31H,7-10,13-14,16H2,1-2H3,(H,30,32)/t23-,24+/m0/s1
InChIKeyDHEZLUTVWMVTPG-BJKOFHAPSA-N
XLogP3.07
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-methoxypropan-2-ylamino)butan-2-yl]-2-(4-methylsulfanylphenyl)acetamide
CID 68663310
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]acetamide
CID 68667937
[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]carbamic acid
CID 68534329
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(4-ethoxyphenyl)acetamide
CID 21086530
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-oxo-6-propan-2-yl-1,3-dihydroinden-1-yl)amino]butan-2-yl]acetamide
CID 68537082
2-(cyclohexen-1-yl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide
CID 57487599
[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-(2-methylpropylamino)-2-oxoethyl]amino]butan-2-yl]carbamic acid
CID 68611226
N-[(2S,3R)-4-(butylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-4-ethylsulfanylbenzamide
CID 21087139
[1-(3,5-difluorophenyl)-3-hydroxy-4-[(5-methylfuran-2-yl)methylamino]butan-2-yl]carbamic acid
CID 68832166
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]-2-phenylacetamide
CID 11156931
[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamic acid
CID 69445746
[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-3-(2-methylpropylamino)-3-oxopropyl]amino]butan-2-yl]carbamic acid
CID 68608376

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(1,3-dioxolan-2-yl)ethylamino]-3-hydroxybutan-2-yl]-2-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(1,3-dioxolan-2-yl)ethylamino]-3-hydroxybutan-2-yl]-2-(4-propan-2-ylphenyl)acetamide (CID 68663151) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(1,3-dioxolan-2-yl)ethylamino]-3-hydroxybutan-2-yl]-2-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(1,3-dioxolan-2-yl)ethylamino]-3-hydroxybutan-2-yl]-2-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(1,3-dioxolan-2-yl)ethylamino]-3-hydroxybutan-2-yl]-2-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCCC2OCCO2)cc1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(1,3-dioxolan-2-yl)ethylamino]-3-hydroxybutan-2-yl]-2-(4-propan-2-ylphenyl)acetamide?
The InChIKey is DHEZLUTVWMVTPG-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H34F2N2O4/c1-17(2)20-5-3-18(4-6-20)14-25(32)30-23(13-19-11-21(27)15-22(28)12-19)24(31)16-29-8-7-26-33-9-10-34-26/h3-6,11-12,15,17,23-24,26,29,31H,7-10,13-14,16H2,1-2H3,(H,30,32)/t23-,24+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(1,3-dioxolan-2-yl)ethylamino]-3-hydroxybutan-2-yl]-2-(4-propan-2-ylphenyl)acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(1,3-dioxolan-2-yl)ethylamino]-3-hydroxybutan-2-yl]-2-(4-propan-2-ylphenyl)acetamide has a molecular weight of 476.56 g/mol, XLogP of 3.07, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(1,3-dioxolan-2-yl)ethylamino]-3-hydroxybutan-2-yl]-2-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 68663151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).