methyl 2-[(3S,5S)-5-[[[3-(4-carbamimidoylphenyl)-6-oxo-1H-pyridazine-5-carbonyl]amino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride

C20H23ClN6O5 — CID 22856567

About methyl 2-[(3S,5S)-5-[[[3-(4-carbamimidoylphenyl)-6-oxo-1H-pyridazine-5-carbonyl]amino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride

methyl 2-[(3S,5S)-5-[[[3-(4-carbamimidoylphenyl)-6-oxo-1H-pyridazine-5-carbonyl]amino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride (PubChem CID 22856567) has the molecular formula C20H23ClN6O5 and a molecular weight of 462.89 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-5-[[[3-(4-carbamimidoylphenyl)-6-oxo-1H-pyridazine-5-carbonyl]amino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride.

Molecular Properties

• Compound Name: methyl 2-[(3S,5S)-5-[[[3-(4-carbamimidoylphenyl)-6-oxo-1H-pyridazine-5-carbonyl]amino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
• PubChem CID: 22856567
• Molecular Formula: C20H23ClN6O5
• Molecular Weight: 462.89 g/mol
• Exact Mass: 462.14
• IUPAC Name: methyl 2-[(3S,5S)-5-[[[3-(4-carbamimidoylphenyl)-6-oxo-1H-pyridazine-5-carbonyl]amino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1ccc(-c2cc(C(=O)NC[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3)c(=O)[nH]n2)cc1
• InChI: InChI=1S/C20H22N6O5.ClH/c1-31-16(27)7-12-6-13(24-18(12)28)9-23-19(29)14-8-15(25-26-20(14)30)10-2-4-11(5-3-10)17(21)22;/h2-5,8,12-13H,6-7,9H2,1H3,(H3,21,22)(H,23,29)(H,24,28)(H,26,30);1H/t12-,13-;/m0./s1
• InChIKey: RPMYKUKDNLIKNZ-QNTKWALQSA-N
• XLogP: -0.06
• TPSA: 180.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.89
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,5S)-5-[[[3-(4-carbamimidoylphenyl)-6-oxo-1H-pyridazine-5-carbonyl]amino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride?

The IUPAC name of methyl 2-[(3S,5S)-5-[[[3-(4-carbamimidoylphenyl)-6-oxo-1H-pyridazine-5-carbonyl]amino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride (CID 22856567) is methyl 2-[(3S,5S)-5-[[[3-(4-carbamimidoylphenyl)-6-oxo-1H-pyridazine-5-carbonyl]amino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride.

What is the SMILES notation for methyl 2-[(3S,5S)-5-[[[3-(4-carbamimidoylphenyl)-6-oxo-1H-pyridazine-5-carbonyl]amino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride?

The canonical SMILES for methyl 2-[(3S,5S)-5-[[[3-(4-carbamimidoylphenyl)-6-oxo-1H-pyridazine-5-carbonyl]amino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(-c2cc(C(=O)NC[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3)c(=O)[nH]n2)cc1.

What is the InChIKey of methyl 2-[(3S,5S)-5-[[[3-(4-carbamimidoylphenyl)-6-oxo-1H-pyridazine-5-carbonyl]amino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride?

The InChIKey is RPMYKUKDNLIKNZ-QNTKWALQSA-N. The full InChI is InChI=1S/C20H22N6O5.ClH/c1-31-16(27)7-12-6-13(24-18(12)28)9-23-19(29)14-8-15(25-26-20(14)30)10-2-4-11(5-3-10)17(21)22;/h2-5,8,12-13H,6-7,9H2,1H3,(H3,21,22)(H,23,29)(H,24,28)(H,26,30);1H/t12-,13-;/m0./s1.

What are the key properties of methyl 2-[(3S,5S)-5-[[[3-(4-carbamimidoylphenyl)-6-oxo-1H-pyridazine-5-carbonyl]amino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride?

methyl 2-[(3S,5S)-5-[[[3-(4-carbamimidoylphenyl)-6-oxo-1H-pyridazine-5-carbonyl]amino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride has a molecular weight of 462.89 g/mol, XLogP of -0.06, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S,5S)-5-[[[3-(4-carbamimidoylphenyl)-6-oxo-1H-pyridazine-5-carbonyl]amino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride is sourced from PubChem (CID 22856567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).