2-[[[(4R)-3-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid

C22H28N7O5P — CID 174885095

IUPAC2-[[[(4R)-3-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid
SMILESCOCP(=O)(NC(C)(C(=O)O)C(C)C)N1N=C(c2ccc(NN=C(C#N)C#N)cc2)[C@H](C)CC1=O
InChIInChI=1S/C22H28N7O5P/c1-14(2)22(4,21(31)32)28-35(33,13-34-5)29-19(30)10-15(3)20(27-29)16-6-8-17(9-7-16)25-26-18(11-23)12-24/h6-9,14-15,25H,10,13H2,1-5H3,(H,28,33)(H,31,32)/t15-,22?,35?/m1/s1
InChIKeyLWVUZHJHFJSFPO-LDBNOBEISA-N
MW501.48 g/mol
LogP2.96
Rot. Bonds10

About 2-[[[(4R)-3-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid

2-[[[(4R)-3-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid (PubChem CID 174885095) has the molecular formula C22H28N7O5P and a molecular weight of 501.48 g/mol. Its IUPAC name is 2-[[[(4R)-3-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[[(4R)-3-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid
PubChem CID174885095
Molecular FormulaC22H28N7O5P
Molecular Weight501.48 g/mol
Exact Mass501.19
IUPAC Name2-[[[(4R)-3-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid
SMILESCOCP(=O)(NC(C)(C(=O)O)C(C)C)N1N=C(c2ccc(NN=C(C#N)C#N)cc2)[C@H](C)CC1=O
InChIInChI=1S/C22H28N7O5P/c1-14(2)22(4,21(31)32)28-35(33,13-34-5)29-19(30)10-15(3)20(27-29)16-6-8-17(9-7-16)25-26-18(11-23)12-24/h6-9,14-15,25H,10,13H2,1-5H3,(H,28,33)(H,31,32)/t15-,22?,35?/m1/s1
InChIKeyLWVUZHJHFJSFPO-LDBNOBEISA-N
XLogP2.96
TPSA180.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.48
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(4R)-3-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid?
The IUPAC name of 2-[[[(4R)-3-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid (CID 174885095) is 2-[[[(4R)-3-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[[(4R)-3-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[[(4R)-3-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid is COCP(=O)(NC(C)(C(=O)O)C(C)C)N1N=C(c2ccc(NN=C(C#N)C#N)cc2)[C@H](C)CC1=O.
What is the InChIKey of 2-[[[(4R)-3-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid?
The InChIKey is LWVUZHJHFJSFPO-LDBNOBEISA-N. The full InChI is InChI=1S/C22H28N7O5P/c1-14(2)22(4,21(31)32)28-35(33,13-34-5)29-19(30)10-15(3)20(27-29)16-6-8-17(9-7-16)25-26-18(11-23)12-24/h6-9,14-15,25H,10,13H2,1-5H3,(H,28,33)(H,31,32)/t15-,22?,35?/m1/s1.
What are the key properties of 2-[[[(4R)-3-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid?
2-[[[(4R)-3-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid has a molecular weight of 501.48 g/mol, XLogP of 2.96, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(4R)-3-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]-4-methyl-6-oxo-4,5-dihydropyridazin-1-yl]-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid is sourced from PubChem (CID 174885095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).