N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(3,5-dimethoxyphenoxy)-N-[(3-ethylphenyl)methyl]acetamide

C29H34F2N2O5 — CID 69322982

IUPACN-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(3,5-dimethoxyphenoxy)-N-[(3-ethylphenyl)methyl]acetamide
SMILESCCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)COc2cc(OC)cc(OC)c2)c1
InChIInChI=1S/C29H34F2N2O5/c1-4-19-6-5-7-20(8-19)16-33(17-28(34)27(32)11-21-9-22(30)12-23(31)10-21)29(35)18-38-26-14-24(36-2)13-25(15-26)37-3/h5-10,12-15,27-28,34H,4,11,16-18,32H2,1-3H3/t27-,28+/m0/s1
InChIKeyYAFDCXWNFFQCFR-WUFINQPMSA-N
MW528.60 g/mol
LogP3.88
Rot. Bonds13

About N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(3,5-dimethoxyphenoxy)-N-[(3-ethylphenyl)methyl]acetamide

N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(3,5-dimethoxyphenoxy)-N-[(3-ethylphenyl)methyl]acetamide (PubChem CID 69322982) has the molecular formula C29H34F2N2O5 and a molecular weight of 528.60 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(3,5-dimethoxyphenoxy)-N-[(3-ethylphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(3,5-dimethoxyphenoxy)-N-[(3-ethylphenyl)methyl]acetamide
PubChem CID69322982
Molecular FormulaC29H34F2N2O5
Molecular Weight528.60 g/mol
Exact Mass528.24
IUPAC NameN-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(3,5-dimethoxyphenoxy)-N-[(3-ethylphenyl)methyl]acetamide
SMILESCCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)COc2cc(OC)cc(OC)c2)c1
InChIInChI=1S/C29H34F2N2O5/c1-4-19-6-5-7-20(8-19)16-33(17-28(34)27(32)11-21-9-22(30)12-23(31)10-21)29(35)18-38-26-14-24(36-2)13-25(15-26)37-3/h5-10,12-15,27-28,34H,4,11,16-18,32H2,1-3H3/t27-,28+/m0/s1
InChIKeyYAFDCXWNFFQCFR-WUFINQPMSA-N
XLogP3.88
TPSA94.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]carbamothioic S-acid
CID 91555948
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-2,3-dihydroxy-N'-(4-methoxyphenyl)butanediamide
CID 69317374
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-heptan-4-ylsulfonylpropanamide
CID 69321715
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-1,2-oxazole-5-carboxamide
CID 69320764
benzyl N-[3-amino-4-(3-fluoro-5-prop-2-enoxyphenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]carbamate
CID 22046582
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-oxo-1,2-oxazole-5-carboxamide
CID 69321172
acetylene;N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfanyl-N-[(3-ethylphenyl)methyl]propanamide;ethane;methyl carbamate
CID 142872515
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(methylcarbamoylamino)-3-thiophen-3-ylpropanamide
CID 69323799
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-[(3-ethylphenyl)methyl]-3-(2-propylpentylsulfonylamino)propanamide
CID 69322376
3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-[(3-ethylphenyl)methyl]-5-methyl-1-N,1-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide
CID 69321746
methyl N-[(2R)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfanyl-1-oxopropan-2-yl]carbamate
CID 58998645
(2S)-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-butylsulfonyl-N-[(3-ethylphenyl)methyl]-2-[(2-methoxyacetyl)amino]propanamide
CID 69323228

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(3,5-dimethoxyphenoxy)-N-[(3-ethylphenyl)methyl]acetamide?
The IUPAC name of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(3,5-dimethoxyphenoxy)-N-[(3-ethylphenyl)methyl]acetamide (CID 69322982) is N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(3,5-dimethoxyphenoxy)-N-[(3-ethylphenyl)methyl]acetamide.
What is the SMILES notation for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(3,5-dimethoxyphenoxy)-N-[(3-ethylphenyl)methyl]acetamide?
The canonical SMILES for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(3,5-dimethoxyphenoxy)-N-[(3-ethylphenyl)methyl]acetamide is CCc1cccc(CN(C[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)C(=O)COc2cc(OC)cc(OC)c2)c1.
What is the InChIKey of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(3,5-dimethoxyphenoxy)-N-[(3-ethylphenyl)methyl]acetamide?
The InChIKey is YAFDCXWNFFQCFR-WUFINQPMSA-N. The full InChI is InChI=1S/C29H34F2N2O5/c1-4-19-6-5-7-20(8-19)16-33(17-28(34)27(32)11-21-9-22(30)12-23(31)10-21)29(35)18-38-26-14-24(36-2)13-25(15-26)37-3/h5-10,12-15,27-28,34H,4,11,16-18,32H2,1-3H3/t27-,28+/m0/s1.
What are the key properties of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(3,5-dimethoxyphenoxy)-N-[(3-ethylphenyl)methyl]acetamide?
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(3,5-dimethoxyphenoxy)-N-[(3-ethylphenyl)methyl]acetamide has a molecular weight of 528.60 g/mol, XLogP of 3.88, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(3,5-dimethoxyphenoxy)-N-[(3-ethylphenyl)methyl]acetamide is sourced from PubChem (CID 69322982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).