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

C36H38F4N6O5 — CID 67143761

IUPAC3-[[3-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESCc1c(N2CCN(Cc3cccc(C(=O)NCCC(=O)O)c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C36H38F4N6O5/c1-23-32(44-17-15-43(16-18-44)20-24-7-5-10-26(19-24)33(49)42-14-13-31(47)48)34(50)46(22-30(41)25-8-3-2-4-9-25)35(51)45(23)21-27-28(36(38,39)40)11-6-12-29(27)37/h2-12,19,30H,13-18,20-22,41H2,1H3,(H,42,49)(H,47,48)/t30-/m0/s1
InChIKeyAEBXJYAFHNBUGR-PMERELPUSA-N
MW710.73 g/mol
LogP3.75
Rot. Bonds12

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

3-[[3-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 67143761) has the molecular formula C36H38F4N6O5 and a molecular weight of 710.73 g/mol. Its IUPAC name is 3-[[3-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzoyl]amino]propanoic acid
PubChem CID67143761
Molecular FormulaC36H38F4N6O5
Molecular Weight710.73 g/mol
Exact Mass710.28
IUPAC Name3-[[3-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESCc1c(N2CCN(Cc3cccc(C(=O)NCCC(=O)O)c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C36H38F4N6O5/c1-23-32(44-17-15-43(16-18-44)20-24-7-5-10-26(19-24)33(49)42-14-13-31(47)48)34(50)46(22-30(41)25-8-3-2-4-9-25)35(51)45(23)21-27-28(36(38,39)40)11-6-12-29(27)37/h2-12,19,30H,13-18,20-22,41H2,1H3,(H,42,49)(H,47,48)/t30-/m0/s1
InChIKeyAEBXJYAFHNBUGR-PMERELPUSA-N
XLogP3.75
TPSA142.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.73
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[[3-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[3-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzoyl]amino]propanoic acid (CID 67143761) is 3-[[3-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzoyl]amino]propanoic acid is Cc1c(N2CCN(Cc3cccc(C(=O)NCCC(=O)O)c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F.
What is the InChIKey of 3-[[3-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzoyl]amino]propanoic acid?
The InChIKey is AEBXJYAFHNBUGR-PMERELPUSA-N. The full InChI is InChI=1S/C36H38F4N6O5/c1-23-32(44-17-15-43(16-18-44)20-24-7-5-10-26(19-24)33(49)42-14-13-31(47)48)34(50)46(22-30(41)25-8-3-2-4-9-25)35(51)45(23)21-27-28(36(38,39)40)11-6-12-29(27)37/h2-12,19,30H,13-18,20-22,41H2,1H3,(H,42,49)(H,47,48)/t30-/m0/s1.
What are the key properties of 3-[[3-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzoyl]amino]propanoic acid?
3-[[3-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 710.73 g/mol, XLogP of 3.75, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67143761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).