methyl 2-[benzoyl-[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]ethyl]amino]acetate

C25H26N6O5 — CID 19419811

IUPACmethyl 2-[benzoyl-[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]ethyl]amino]acetate
SMILES[H]/N=C(\N)c1ccc(-c2cc(C(=O)NCCN(CC(=O)OC)C(=O)c3ccccc3)c(=O)n(C)n2)cc1
InChIInChI=1S/C25H26N6O5/c1-30-25(35)19(14-20(29-30)16-8-10-17(11-9-16)22(26)27)23(33)28-12-13-31(15-21(32)36-2)24(34)18-6-4-3-5-7-18/h3-11,14H,12-13,15H2,1-2H3,(H3,26,27)(H,28,33)
InChIKeyHNLYZSWJDUMDDM-UHFFFAOYSA-N
MW490.52 g/mol
LogP0.78
Rot. Bonds9

About methyl 2-[benzoyl-[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]ethyl]amino]acetate

methyl 2-[benzoyl-[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]ethyl]amino]acetate (PubChem CID 19419811) has the molecular formula C25H26N6O5 and a molecular weight of 490.52 g/mol. Its IUPAC name is methyl 2-[benzoyl-[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]ethyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[benzoyl-[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]ethyl]amino]acetate
PubChem CID19419811
Molecular FormulaC25H26N6O5
Molecular Weight490.52 g/mol
Exact Mass490.20
IUPAC Namemethyl 2-[benzoyl-[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]ethyl]amino]acetate
SMILES[H]/N=C(\N)c1ccc(-c2cc(C(=O)NCCN(CC(=O)OC)C(=O)c3ccccc3)c(=O)n(C)n2)cc1
InChIInChI=1S/C25H26N6O5/c1-30-25(35)19(14-20(29-30)16-8-10-17(11-9-16)22(26)27)23(33)28-12-13-31(15-21(32)36-2)24(34)18-6-4-3-5-7-18/h3-11,14H,12-13,15H2,1-2H3,(H3,26,27)(H,28,33)
InChIKeyHNLYZSWJDUMDDM-UHFFFAOYSA-N
XLogP0.78
TPSA160.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[benzoyl-[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]ethyl]amino]acetate with MolForge

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Related Compounds

methyl 3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propanoate
CID 19419543
3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propylphosphonic acid
CID 19419728
2-[[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]acetyl]-methylamino]acetic acid
CID 19419720
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
methyl 4-[[2-benzyl-6-(4-carbamimidoylphenyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate
CID 19419469
methyl 2-[benzoyl(ethyl)amino]acetate
CID 57002755
methyl 2-[(3S,5S)-5-[[[3-(4-carbamimidoylphenyl)-6-oxo-1H-pyridazine-5-carbonyl]amino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
CID 22856567
2-methyl-3-oxo-6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazine-4-carboximidamide
CID 82443990
methyl 2-[(3S,5S)-5-[[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride
CID 22856569
methyl 2-[(3S,5S)-5-[2-[(6-carbamimidoylnaphthalene-2-carbonyl)amino]ethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride
CID 22863596
methyl 2-[2-[3-(4-carbamimidoylphenyl)prop-2-enoylamino]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetate;hydrochloride
CID 67709613

Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzoyl-[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]ethyl]amino]acetate?
The IUPAC name of methyl 2-[benzoyl-[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]ethyl]amino]acetate (CID 19419811) is methyl 2-[benzoyl-[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]ethyl]amino]acetate.
What is the SMILES notation for methyl 2-[benzoyl-[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]ethyl]amino]acetate?
The canonical SMILES for methyl 2-[benzoyl-[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]ethyl]amino]acetate is [H]/N=C(\N)c1ccc(-c2cc(C(=O)NCCN(CC(=O)OC)C(=O)c3ccccc3)c(=O)n(C)n2)cc1.
What is the InChIKey of methyl 2-[benzoyl-[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]ethyl]amino]acetate?
The InChIKey is HNLYZSWJDUMDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O5/c1-30-25(35)19(14-20(29-30)16-8-10-17(11-9-16)22(26)27)23(33)28-12-13-31(15-21(32)36-2)24(34)18-6-4-3-5-7-18/h3-11,14H,12-13,15H2,1-2H3,(H3,26,27)(H,28,33).
What are the key properties of methyl 2-[benzoyl-[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]ethyl]amino]acetate?
methyl 2-[benzoyl-[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]ethyl]amino]acetate has a molecular weight of 490.52 g/mol, XLogP of 0.78, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzoyl-[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]ethyl]amino]acetate is sourced from PubChem (CID 19419811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).