[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-amino-2-phenylacetate;2,2,2-trifluoroacetic acid

C23H28F3N5O8 — CID 19850122

IUPAC[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-amino-2-phenylacetate;2,2,2-trifluoroacetic acid
SMILESCC(C(C)N1CC(=O)N(COC(=O)C(N)c2ccccc2)C(=O)C1)N1CC(=O)NC(=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N5O6.C2HF3O2/c1-13(24-8-16(27)23-17(28)9-24)14(2)25-10-18(29)26(19(30)11-25)12-32-21(31)20(22)15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,13-14,20H,8-12,22H2,1-2H3,(H,23,27,28);(H,6,7)
InChIKeyUFFMYAHVPYFTAW-UHFFFAOYSA-N
MW559.50 g/mol
LogP-0.77
Rot. Bonds7

About [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-amino-2-phenylacetate;2,2,2-trifluoroacetic acid

[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-amino-2-phenylacetate;2,2,2-trifluoroacetic acid (PubChem CID 19850122) has the molecular formula C23H28F3N5O8 and a molecular weight of 559.50 g/mol. Its IUPAC name is [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-amino-2-phenylacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-amino-2-phenylacetate;2,2,2-trifluoroacetic acid
PubChem CID19850122
Molecular FormulaC23H28F3N5O8
Molecular Weight559.50 g/mol
Exact Mass559.19
IUPAC Name[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-amino-2-phenylacetate;2,2,2-trifluoroacetic acid
SMILESCC(C(C)N1CC(=O)N(COC(=O)C(N)c2ccccc2)C(=O)C1)N1CC(=O)NC(=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N5O6.C2HF3O2/c1-13(24-8-16(27)23-17(28)9-24)14(2)25-10-18(29)26(19(30)11-25)12-32-21(31)20(22)15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,13-14,20H,8-12,22H2,1-2H3,(H,23,27,28);(H,6,7)
InChIKeyUFFMYAHVPYFTAW-UHFFFAOYSA-N
XLogP-0.77
TPSA179.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.50
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-amino-2-phenylacetate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-amino-2-phenylacetate
CID 19850123
[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl benzoate
CID 14130235
1-O-[[4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-oxo-4-phenylmethoxybutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl] 4-O-benzyl (2S)-2-aminobutanedioate;hydrochloride
CID 18659517
[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 54520025
2-methylpropyl (2R)-2-amino-2-phenylacetate
CID 61278245
(2S,3S)-3-amino-2-methyl-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
CID 134926323
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
4-(1-phenylpropan-2-yl)piperazine-2,6-dione
CID 63788386
[(2-chlorophenyl)-[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl] acetate
CID 19850115
ethyl 2-amino-2-phenylacetate chloride
CID 3083657
4-[(2R)-2-amino-2-phenylacetyl]-3,3-dimethylpiperazine-2,6-dione
CID 66075011
4-(2-amino-2-phenylacetyl)-3-ethylpiperazine-2,6-dione
CID 66069529

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-amino-2-phenylacetate;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-amino-2-phenylacetate;2,2,2-trifluoroacetic acid (CID 19850122) is [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-amino-2-phenylacetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-amino-2-phenylacetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-amino-2-phenylacetate;2,2,2-trifluoroacetic acid is CC(C(C)N1CC(=O)N(COC(=O)C(N)c2ccccc2)C(=O)C1)N1CC(=O)NC(=O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-amino-2-phenylacetate;2,2,2-trifluoroacetic acid?
The InChIKey is UFFMYAHVPYFTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O6.C2HF3O2/c1-13(24-8-16(27)23-17(28)9-24)14(2)25-10-18(29)26(19(30)11-25)12-32-21(31)20(22)15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,13-14,20H,8-12,22H2,1-2H3,(H,23,27,28);(H,6,7).
What are the key properties of [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-amino-2-phenylacetate;2,2,2-trifluoroacetic acid?
[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-amino-2-phenylacetate;2,2,2-trifluoroacetic acid has a molecular weight of 559.50 g/mol, XLogP of -0.77, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-amino-2-phenylacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 19850122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).