(2S,4S)-4-[[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]amino]pyrrolidine-2-carboxylic acid

C22H22N4O4 — CID 119073265

IUPAC(2S,4S)-4-[[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]amino]pyrrolidine-2-carboxylic acid
SMILESO=C(Cn1nc(Cc2ccccc2)c2ccccc2c1=O)N[C@@H]1CN[C@H](C(=O)O)C1
InChIInChI=1S/C22H22N4O4/c27-20(24-15-11-19(22(29)30)23-12-15)13-26-21(28)17-9-5-4-8-16(17)18(25-26)10-14-6-2-1-3-7-14/h1-9,15,19,23H,10-13H2,(H,24,27)(H,29,30)/t15-,19-/m0/s1
InChIKeyXEOZQCDCPFBWAH-KXBFYZLASA-N
MW406.44 g/mol
LogP0.92
Rot. Bonds6

About (2S,4S)-4-[[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]amino]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]amino]pyrrolidine-2-carboxylic acid (PubChem CID 119073265) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is (2S,4S)-4-[[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]amino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]amino]pyrrolidine-2-carboxylic acid
PubChem CID119073265
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name(2S,4S)-4-[[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]amino]pyrrolidine-2-carboxylic acid
SMILESO=C(Cn1nc(Cc2ccccc2)c2ccccc2c1=O)N[C@@H]1CN[C@H](C(=O)O)C1
InChIInChI=1S/C22H22N4O4/c27-20(24-15-11-19(22(29)30)23-12-15)13-26-21(28)17-9-5-4-8-16(17)18(25-26)10-14-6-2-1-3-7-14/h1-9,15,19,23H,10-13H2,(H,24,27)(H,29,30)/t15-,19-/m0/s1
InChIKeyXEOZQCDCPFBWAH-KXBFYZLASA-N
XLogP0.92
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-benzyl-1-oxophthalazin-2-yl)acetamide
CID 39890759
N-cyclooctyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 51179223
(1E)-N-[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]-4-methylbenzenecarbohydrazonoyl chloride
CID 10694625
4-benzyl-2-ethylphthalazin-1-one
CID 18336950
2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]-N-propan-2-ylacetamide
CID 6622629
2-(4-methyl-1-oxophthalazin-2-yl)-N-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)acetamide
CID 7290171
(2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid
CID 45072529
methyl (1E)-N-[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]-4-methylbenzenecarbohydrazonate
CID 10670771
2-[1-oxo-4-(pyridin-3-ylmethyl)phthalazin-2-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 20875983
4-benzyl-2-[2-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-oxoethyl]phthalazin-1-one
CID 146044386
(2S)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]pyrrolidine-2-carboxylic acid
CID 70177088
N-(2-benzylphenyl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 51208461

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]amino]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]amino]pyrrolidine-2-carboxylic acid (CID 119073265) is (2S,4S)-4-[[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]amino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]amino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]amino]pyrrolidine-2-carboxylic acid is O=C(Cn1nc(Cc2ccccc2)c2ccccc2c1=O)N[C@@H]1CN[C@H](C(=O)O)C1.
What is the InChIKey of (2S,4S)-4-[[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]amino]pyrrolidine-2-carboxylic acid?
The InChIKey is XEOZQCDCPFBWAH-KXBFYZLASA-N. The full InChI is InChI=1S/C22H22N4O4/c27-20(24-15-11-19(22(29)30)23-12-15)13-26-21(28)17-9-5-4-8-16(17)18(25-26)10-14-6-2-1-3-7-14/h1-9,15,19,23H,10-13H2,(H,24,27)(H,29,30)/t15-,19-/m0/s1.
What are the key properties of (2S,4S)-4-[[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]amino]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]amino]pyrrolidine-2-carboxylic acid has a molecular weight of 406.44 g/mol, XLogP of 0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[[2-(4-benzyl-1-oxophthalazin-2-yl)acetyl]amino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119073265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).