2-[[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]acetyl]-methylamino]acetic acid

C18H20N6O5 — CID 19419720

IUPAC2-[[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]acetyl]-methylamino]acetic acid
SMILES[H]/N=C(\N)c1ccc(-c2cc(C(=O)NCC(=O)N(C)CC(=O)O)c(=O)n(C)n2)cc1
InChIInChI=1S/C18H20N6O5/c1-23(9-15(26)27)14(25)8-21-17(28)12-7-13(22-24(2)18(12)29)10-3-5-11(6-4-10)16(19)20/h3-7H,8-9H2,1-2H3,(H3,19,20)(H,21,28)(H,26,27)
InChIKeyJPPQFHKGUMMKMI-UHFFFAOYSA-N
MW400.40 g/mol
LogP-1.00
Rot. Bonds7

About 2-[[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]acetyl]-methylamino]acetic acid

2-[[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]acetyl]-methylamino]acetic acid (PubChem CID 19419720) has the molecular formula C18H20N6O5 and a molecular weight of 400.40 g/mol. Its IUPAC name is 2-[[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]acetyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]acetyl]-methylamino]acetic acid
PubChem CID19419720
Molecular FormulaC18H20N6O5
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name2-[[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]acetyl]-methylamino]acetic acid
SMILES[H]/N=C(\N)c1ccc(-c2cc(C(=O)NCC(=O)N(C)CC(=O)O)c(=O)n(C)n2)cc1
InChIInChI=1S/C18H20N6O5/c1-23(9-15(26)27)14(25)8-21-17(28)12-7-13(22-24(2)18(12)29)10-3-5-11(6-4-10)16(19)20/h3-7H,8-9H2,1-2H3,(H3,19,20)(H,21,28)(H,26,27)
InChIKeyJPPQFHKGUMMKMI-UHFFFAOYSA-N
XLogP-1.00
TPSA171.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 5-1.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propylphosphonic acid
CID 19419728
methyl 3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propanoate
CID 19419543
methyl 2-[benzoyl-[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]ethyl]amino]acetate
CID 19419811
methyl 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]-methylamino]cyclohexane-1-carboxylate
CID 19419458
6-(4-methoxyphenyl)-2-methyl-3-oxopyridazine-4-carboximidamide
CID 82444310
2-methyl-3-oxo-6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazine-4-carboximidamide
CID 82443990
2-[[2-[8-(4-carbamimidoylphenyl)-3-methyl-2,6-dioxo-7H-purin-1-yl]acetyl]-methylamino]acetic acid
CID 67806188
methyl 4-[[2-benzyl-6-(4-carbamimidoylphenyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate
CID 19419469
2-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-methylamino]acetic acid
CID 120513618
6-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopyridazine-4-carboximidamide
CID 82444532
5-amino-N-[2-[ethyl(methyl)amino]-2-oxoethyl]-1-methylpyrazole-4-carboxamide
CID 104928029
3-[[8-(4-carbamimidoylphenyl)-6-(dimethylamino)-7-methylpurine-2-carbonyl]amino]propanoic acid
CID 19921435

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]acetyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]acetyl]-methylamino]acetic acid (CID 19419720) is 2-[[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]acetyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]acetyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]acetyl]-methylamino]acetic acid is [H]/N=C(\N)c1ccc(-c2cc(C(=O)NCC(=O)N(C)CC(=O)O)c(=O)n(C)n2)cc1.
What is the InChIKey of 2-[[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]acetyl]-methylamino]acetic acid?
The InChIKey is JPPQFHKGUMMKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O5/c1-23(9-15(26)27)14(25)8-21-17(28)12-7-13(22-24(2)18(12)29)10-3-5-11(6-4-10)16(19)20/h3-7H,8-9H2,1-2H3,(H3,19,20)(H,21,28)(H,26,27).
What are the key properties of 2-[[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]acetyl]-methylamino]acetic acid?
2-[[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]acetyl]-methylamino]acetic acid has a molecular weight of 400.40 g/mol, XLogP of -1.00, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]acetyl]-methylamino]acetic acid is sourced from PubChem (CID 19419720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).