[4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methyl 2-aminoacetate

C29H26F4N4O4 — CID 44576655

IUPAC[4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methyl 2-aminoacetate
SMILESNCC(=O)OCc1ccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)cc1
InChIInChI=1S/C29H26F4N4O4/c30-24-8-4-7-23(29(31,32)33)22(24)15-36-14-21(19-11-9-18(10-12-19)17-41-26(38)13-34)27(39)37(28(36)40)16-25(35)20-5-2-1-3-6-20/h1-12,14,25H,13,15-17,34-35H2/t25-/m0/s1
InChIKeySYBXHLIANYBTCO-VWLOTQADSA-N
MW570.54 g/mol
LogP3.59
Rot. Bonds9

About [4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methyl 2-aminoacetate

[4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methyl 2-aminoacetate (PubChem CID 44576655) has the molecular formula C29H26F4N4O4 and a molecular weight of 570.54 g/mol. Its IUPAC name is [4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methyl 2-aminoacetate.

Molecular Properties

Compound Name[4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methyl 2-aminoacetate
PubChem CID44576655
Molecular FormulaC29H26F4N4O4
Molecular Weight570.54 g/mol
Exact Mass570.19
IUPAC Name[4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methyl 2-aminoacetate
SMILESNCC(=O)OCc1ccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)cc1
InChIInChI=1S/C29H26F4N4O4/c30-24-8-4-7-23(29(31,32)33)22(24)15-36-14-21(19-11-9-18(10-12-19)17-41-26(38)13-34)27(39)37(28(36)40)16-25(35)20-5-2-1-3-6-20/h1-12,14,25H,13,15-17,34-35H2/t25-/m0/s1
InChIKeySYBXHLIANYBTCO-VWLOTQADSA-N
XLogP3.59
TPSA122.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.54
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methyl 2-aminoacetate?
The IUPAC name of [4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methyl 2-aminoacetate (CID 44576655) is [4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methyl 2-aminoacetate.
What is the SMILES notation for [4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methyl 2-aminoacetate?
The canonical SMILES for [4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methyl 2-aminoacetate is NCC(=O)OCc1ccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)cc1.
What is the InChIKey of [4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methyl 2-aminoacetate?
The InChIKey is SYBXHLIANYBTCO-VWLOTQADSA-N. The full InChI is InChI=1S/C29H26F4N4O4/c30-24-8-4-7-23(29(31,32)33)22(24)15-36-14-21(19-11-9-18(10-12-19)17-41-26(38)13-34)27(39)37(28(36)40)16-25(35)20-5-2-1-3-6-20/h1-12,14,25H,13,15-17,34-35H2/t25-/m0/s1.
What are the key properties of [4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methyl 2-aminoacetate?
[4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methyl 2-aminoacetate has a molecular weight of 570.54 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl]phenyl]methyl 2-aminoacetate is sourced from PubChem (CID 44576655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).