ethyl (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoate

C37H45F5N4O4 — CID 169085199

IUPACethyl (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1cc(CCN2CC(C)(F)C2)c(C)nc1=O)c1cc(-c2c(C)cccc2C)cc(C(F)(F)F)c1F
InChIInChI=1S/C37H45F5N4O4/c1-8-50-31(47)17-29(27-15-26(16-28(33(27)38)37(40,41)42)32-22(4)10-9-11-23(32)5)44-34(48)30(14-21(2)3)46-18-25(24(6)43-35(46)49)12-13-45-19-36(7,39)20-45/h9-11,15-16,18,21,29-30H,8,12-14,17,19-20H2,1-7H3,(H,44,48)/t29-,30-/m0/s1
InChIKeyYMKMSQDAPYBWQU-KYJUHHDHSA-N
MW704.78 g/mol
LogP6.98
Rot. Bonds13

About ethyl (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoate

ethyl (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoate (PubChem CID 169085199) has the molecular formula C37H45F5N4O4 and a molecular weight of 704.78 g/mol. Its IUPAC name is ethyl (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoate
PubChem CID169085199
Molecular FormulaC37H45F5N4O4
Molecular Weight704.78 g/mol
Exact Mass704.34
IUPAC Nameethyl (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1cc(CCN2CC(C)(F)C2)c(C)nc1=O)c1cc(-c2c(C)cccc2C)cc(C(F)(F)F)c1F
InChIInChI=1S/C37H45F5N4O4/c1-8-50-31(47)17-29(27-15-26(16-28(33(27)38)37(40,41)42)32-22(4)10-9-11-23(32)5)44-34(48)30(14-21(2)3)46-18-25(24(6)43-35(46)49)12-13-45-19-36(7,39)20-45/h9-11,15-16,18,21,29-30H,8,12-14,17,19-20H2,1-7H3,(H,44,48)/t29-,30-/m0/s1
InChIKeyYMKMSQDAPYBWQU-KYJUHHDHSA-N
XLogP6.98
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.78
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoate?
The IUPAC name of ethyl (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoate (CID 169085199) is ethyl (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoate.
What is the SMILES notation for ethyl (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoate?
The canonical SMILES for ethyl (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoate is CCOC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1cc(CCN2CC(C)(F)C2)c(C)nc1=O)c1cc(-c2c(C)cccc2C)cc(C(F)(F)F)c1F.
What is the InChIKey of ethyl (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoate?
The InChIKey is YMKMSQDAPYBWQU-KYJUHHDHSA-N. The full InChI is InChI=1S/C37H45F5N4O4/c1-8-50-31(47)17-29(27-15-26(16-28(33(27)38)37(40,41)42)32-22(4)10-9-11-23(32)5)44-34(48)30(14-21(2)3)46-18-25(24(6)43-35(46)49)12-13-45-19-36(7,39)20-45/h9-11,15-16,18,21,29-30H,8,12-14,17,19-20H2,1-7H3,(H,44,48)/t29-,30-/m0/s1.
What are the key properties of ethyl (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoate?
ethyl (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoate has a molecular weight of 704.78 g/mol, XLogP of 6.98, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoate is sourced from PubChem (CID 169085199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).