[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate

C21H26N4O4 — CID 7167915

IUPAC[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
SMILESCCCCn1nc(C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)c2ccccc2c1=O
InChIInChI=1S/C21H26N4O4/c1-5-6-11-25-19(27)16-10-8-7-9-15(16)18(24-25)20(28)29-12-17(26)23-21(4,13-22)14(2)3/h7-10,14H,5-6,11-12H2,1-4H3,(H,23,26)/t21-/m0/s1
InChIKeyUONKXWVNFBUNAC-NRFANRHFSA-N
MW398.46 g/mol
LogP2.41
Rot. Bonds8

About [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate

[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate (PubChem CID 7167915) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
PubChem CID7167915
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
SMILESCCCCn1nc(C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)c2ccccc2c1=O
InChIInChI=1S/C21H26N4O4/c1-5-6-11-25-19(27)16-10-8-7-9-15(16)18(24-25)20(28)29-12-17(26)23-21(4,13-22)14(2)3/h7-10,14H,5-6,11-12H2,1-4H3,(H,23,26)/t21-/m0/s1
InChIKeyUONKXWVNFBUNAC-NRFANRHFSA-N
XLogP2.41
TPSA114.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate with MolForge

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Related Compounds

[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2636580
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 8951823
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2636588
[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602836
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167908
[2-(carbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2680467
[2-(2-methoxyethylamino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167911
[2-(3-cyanoanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502881
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2419594
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 8808406
[2-(dimethylamino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167894
[2-(4-butan-2-ylanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 16543606

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate (CID 7167915) is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate is CCCCn1nc(C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)c2ccccc2c1=O.
What is the InChIKey of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate?
The InChIKey is UONKXWVNFBUNAC-NRFANRHFSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-5-6-11-25-19(27)16-10-8-7-9-15(16)18(24-25)20(28)29-12-17(26)23-21(4,13-22)14(2)3/h7-10,14H,5-6,11-12H2,1-4H3,(H,23,26)/t21-/m0/s1.
What are the key properties of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate?
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7167915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).