2-[[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]acetic acid

C35H36F4N6O5 — CID 67143534

IUPAC2-[[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]acetic acid
SMILESCc1c(N2CCN(Cc3cccc(C(=O)NCC(=O)O)c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C35H36F4N6O5/c1-22-31(43-15-13-42(14-16-43)19-23-7-5-10-25(17-23)32(48)41-18-30(46)47)33(49)45(21-29(40)24-8-3-2-4-9-24)34(50)44(22)20-26-27(35(37,38)39)11-6-12-28(26)36/h2-12,17,29H,13-16,18-21,40H2,1H3,(H,41,48)(H,46,47)/t29-/m0/s1
InChIKeyOIKDEKVIONUVOG-LJAQVGFWSA-N
MW696.70 g/mol
LogP3.36
Rot. Bonds11

About 2-[[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]acetic acid

2-[[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]acetic acid (PubChem CID 67143534) has the molecular formula C35H36F4N6O5 and a molecular weight of 696.70 g/mol. Its IUPAC name is 2-[[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]acetic acid.

Molecular Properties

Compound Name2-[[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]acetic acid
PubChem CID67143534
Molecular FormulaC35H36F4N6O5
Molecular Weight696.70 g/mol
Exact Mass696.27
IUPAC Name2-[[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]acetic acid
SMILESCc1c(N2CCN(Cc3cccc(C(=O)NCC(=O)O)c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C35H36F4N6O5/c1-22-31(43-15-13-42(14-16-43)19-23-7-5-10-25(17-23)32(48)41-18-30(46)47)33(49)45(21-29(40)24-8-3-2-4-9-24)34(50)44(22)20-26-27(35(37,38)39)11-6-12-28(26)36/h2-12,17,29H,13-16,18-21,40H2,1H3,(H,41,48)(H,46,47)/t29-/m0/s1
InChIKeyOIKDEKVIONUVOG-LJAQVGFWSA-N
XLogP3.36
TPSA142.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.70
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[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]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[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]acetic acid?
The IUPAC name of 2-[[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]acetic acid (CID 67143534) is 2-[[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]acetic acid.
What is the SMILES notation for 2-[[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]acetic acid?
The canonical SMILES for 2-[[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]acetic acid is Cc1c(N2CCN(Cc3cccc(C(=O)NCC(=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 2-[[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]acetic acid?
The InChIKey is OIKDEKVIONUVOG-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H36F4N6O5/c1-22-31(43-15-13-42(14-16-43)19-23-7-5-10-25(17-23)32(48)41-18-30(46)47)33(49)45(21-29(40)24-8-3-2-4-9-24)34(50)44(22)20-26-27(35(37,38)39)11-6-12-28(26)36/h2-12,17,29H,13-16,18-21,40H2,1H3,(H,41,48)(H,46,47)/t29-/m0/s1.
What are the key properties of 2-[[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]acetic acid?
2-[[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]acetic acid has a molecular weight of 696.70 g/mol, XLogP of 3.36, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[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]acetic acid is sourced from PubChem (CID 67143534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).