[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate

C21H28N4O5 — CID 8946867

IUPAC[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
SMILESCC(C)Cn1nc(C(=O)O[C@H](C)C(=O)NC(=O)NC(C)(C)C)c2ccccc2c1=O
InChIInChI=1S/C21H28N4O5/c1-12(2)11-25-18(27)15-10-8-7-9-14(15)16(24-25)19(28)30-13(3)17(26)22-20(29)23-21(4,5)6/h7-10,12-13H,11H2,1-6H3,(H2,22,23,26,29)/t13-/m1/s1
InChIKeyPJTKTAPAMFKXNT-CYBMUJFWSA-N
MW416.48 g/mol
LogP2.22
Rot. Bonds5

About [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate

[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (PubChem CID 8946867) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
PubChem CID8946867
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
SMILESCC(C)Cn1nc(C(=O)O[C@H](C)C(=O)NC(=O)NC(C)(C)C)c2ccccc2c1=O
InChIInChI=1S/C21H28N4O5/c1-12(2)11-25-18(27)15-10-8-7-9-14(15)16(24-25)19(28)30-13(3)17(26)22-20(29)23-21(4,5)6/h7-10,12-13H,11H2,1-6H3,(H2,22,23,26,29)/t13-/m1/s1
InChIKeyPJTKTAPAMFKXNT-CYBMUJFWSA-N
XLogP2.22
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate with MolForge

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Related Compounds

[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 55418514
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 8946825
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55325335
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 8946851
[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55420130
3,3-dimethylbutyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 78850673
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500531
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 4535670
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2638807
[(2R)-1-anilino-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2640040
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 41197894
N-(1-hydroxy-3-methylpentan-3-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 110002505

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The IUPAC name of [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (CID 8946867) is [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is CC(C)Cn1nc(C(=O)O[C@H](C)C(=O)NC(=O)NC(C)(C)C)c2ccccc2c1=O.
What is the InChIKey of [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The InChIKey is PJTKTAPAMFKXNT-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-12(2)11-25-18(27)15-10-8-7-9-14(15)16(24-25)19(28)30-13(3)17(26)22-20(29)23-21(4,5)6/h7-10,12-13H,11H2,1-6H3,(H2,22,23,26,29)/t13-/m1/s1.
What are the key properties of [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate has a molecular weight of 416.48 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 8946867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).