[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-oxo-3-phenylphthalazine-1-carboxylate

C25H20N4O5 — CID 2675427

IUPAC[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESCNC(=O)NC(=O)[C@H](OC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C25H20N4O5/c1-26-25(33)27-22(30)21(16-10-4-2-5-11-16)34-24(32)20-18-14-8-9-15-19(18)23(31)29(28-20)17-12-6-3-7-13-17/h2-15,21H,1H3,(H2,26,27,30,33)/t21-/m1/s1
InChIKeyUDUYMQNTDPRYJX-OAQYLSRUSA-N
MW456.46 g/mol
LogP2.74
Rot. Bonds5

About [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-oxo-3-phenylphthalazine-1-carboxylate

[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-oxo-3-phenylphthalazine-1-carboxylate (PubChem CID 2675427) has the molecular formula C25H20N4O5 and a molecular weight of 456.46 g/mol. Its IUPAC name is [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-oxo-3-phenylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
PubChem CID2675427
Molecular FormulaC25H20N4O5
Molecular Weight456.46 g/mol
Exact Mass456.14
IUPAC Name[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESCNC(=O)NC(=O)[C@H](OC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C25H20N4O5/c1-26-25(33)27-22(30)21(16-10-4-2-5-11-16)34-24(32)20-18-14-8-9-15-19(18)23(31)29(28-20)17-12-6-3-7-13-17/h2-15,21H,1H3,(H2,26,27,30,33)/t21-/m1/s1
InChIKeyUDUYMQNTDPRYJX-OAQYLSRUSA-N
XLogP2.74
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(carbamoylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 3951152
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 40666872
[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 41001120
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7478175
ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
1-O-methyl 4-O-[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] benzene-1,4-dicarboxylate
CID 7239688
4-oxo-3-phenyl-N-(1-phenylethyl)phthalazine-1-carboxamide
CID 78583454
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 7184728
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 46618255
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927180
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666353
N',N'-dimethyl-4-oxo-3-phenylphthalazine-1-carbohydrazide
CID 9163904

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The IUPAC name of [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-oxo-3-phenylphthalazine-1-carboxylate (CID 2675427) is [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-oxo-3-phenylphthalazine-1-carboxylate.
What is the SMILES notation for [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The canonical SMILES for [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-oxo-3-phenylphthalazine-1-carboxylate is CNC(=O)NC(=O)[C@H](OC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1.
What is the InChIKey of [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The InChIKey is UDUYMQNTDPRYJX-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H20N4O5/c1-26-25(33)27-22(30)21(16-10-4-2-5-11-16)34-24(32)20-18-14-8-9-15-19(18)23(31)29(28-20)17-12-6-3-7-13-17/h2-15,21H,1H3,(H2,26,27,30,33)/t21-/m1/s1.
What are the key properties of [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-oxo-3-phenylphthalazine-1-carboxylate has a molecular weight of 456.46 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-oxo-3-phenylphthalazine-1-carboxylate is sourced from PubChem (CID 2675427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).