5-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]pentanoic acid

C18H21N5O4 — CID 3073584

IUPAC5-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]pentanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2cc(C(=O)NCCCCC(=O)O)c(=O)n(C)n2)cc1
InChIInChI=1S/C18H21N5O4/c1-23-18(27)13(17(26)21-9-3-2-4-15(24)25)10-14(22-23)11-5-7-12(8-6-11)16(19)20/h5-8,10H,2-4,9H2,1H3,(H3,19,20)(H,21,26)(H,24,25)
InChIKeyRYTCNUQCKLTHGJ-UHFFFAOYSA-N
MW371.40 g/mol
LogP0.72
Rot. Bonds8

About 5-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]pentanoic acid

5-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]pentanoic acid (PubChem CID 3073584) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is 5-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]pentanoic acid
PubChem CID3073584
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name5-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]pentanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2cc(C(=O)NCCCCC(=O)O)c(=O)n(C)n2)cc1
InChIInChI=1S/C18H21N5O4/c1-23-18(27)13(17(26)21-9-3-2-4-15(24)25)10-14(22-23)11-5-7-12(8-6-11)16(19)20/h5-8,10H,2-4,9H2,1H3,(H3,19,20)(H,21,26)(H,24,25)
InChIKeyRYTCNUQCKLTHGJ-UHFFFAOYSA-N
XLogP0.72
TPSA151.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]pentanoic acid?
The IUPAC name of 5-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]pentanoic acid (CID 3073584) is 5-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]pentanoic acid?
The canonical SMILES for 5-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]pentanoic acid is [H]/N=C(\N)c1ccc(-c2cc(C(=O)NCCCCC(=O)O)c(=O)n(C)n2)cc1.
What is the InChIKey of 5-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]pentanoic acid?
The InChIKey is RYTCNUQCKLTHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-23-18(27)13(17(26)21-9-3-2-4-15(24)25)10-14(22-23)11-5-7-12(8-6-11)16(19)20/h5-8,10H,2-4,9H2,1H3,(H3,19,20)(H,21,26)(H,24,25).
What are the key properties of 5-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]pentanoic acid?
5-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]pentanoic acid has a molecular weight of 371.40 g/mol, XLogP of 0.72, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 3073584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).