methyl 2-[(3S,5S)-5-[[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride

C28H33ClN6O3 — CID 22856569

About methyl 2-[(3S,5S)-5-[[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride

methyl 2-[(3S,5S)-5-[[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride (PubChem CID 22856569) has the molecular formula C28H33ClN6O3 and a molecular weight of 537.06 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-5-[[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride.

Molecular Properties

• Compound Name: methyl 2-[(3S,5S)-5-[[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride
• PubChem CID: 22856569
• Molecular Formula: C28H33ClN6O3
• Molecular Weight: 537.06 g/mol
• Exact Mass: 536.23
• IUPAC Name: methyl 2-[(3S,5S)-5-[[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1ccc(-c2ccc(NC[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3CCCc3ccccc3)nn2)cc1
• InChI: InChI=1S/C28H32N6O3.ClH/c1-37-26(35)17-22-16-23(34(28(22)36)15-5-8-19-6-3-2-4-7-19)18-31-25-14-13-24(32-33-25)20-9-11-21(12-10-20)27(29)30;/h2-4,6-7,9-14,22-23H,5,8,15-18H2,1H3,(H3,29,30)(H,31,33);1H/t22-,23-;/m0./s1
• InChIKey: ZNNXNSNNMVCGIJ-SJEIDVEUSA-N
• XLogP: 3.67
• TPSA: 134.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.06
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
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-[[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride?

The IUPAC name of 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) is methyl 2-[(3S,5S)-5-[[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride.

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

The canonical SMILES for methyl 2-[(3S,5S)-5-[[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(-c2ccc(NC[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3CCCc3ccccc3)nn2)cc1.

What is the InChIKey of methyl 2-[(3S,5S)-5-[[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride?

The InChIKey is ZNNXNSNNMVCGIJ-SJEIDVEUSA-N. The full InChI is InChI=1S/C28H32N6O3.ClH/c1-37-26(35)17-22-16-23(34(28(22)36)15-5-8-19-6-3-2-4-7-19)18-31-25-14-13-24(32-33-25)20-9-11-21(12-10-20)27(29)30;/h2-4,6-7,9-14,22-23H,5,8,15-18H2,1H3,(H3,29,30)(H,31,33);1H/t22-,23-;/m0./s1.

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

methyl 2-[(3S,5S)-5-[[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride has a molecular weight of 537.06 g/mol, XLogP of 3.67, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S,5S)-5-[[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride is sourced from PubChem (CID 22856569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).