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

C27H30N6O3 — CID 57041758

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

2-[(3S,5S)-5-[[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid (PubChem CID 57041758) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 2-[(3S,5S)-5-[[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,5S)-5-[[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
• PubChem CID: 57041758
• Molecular Formula: C27H30N6O3
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.24
• IUPAC Name: 2-[(3S,5S)-5-[[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
• SMILES: [H]/N=C(\N)c1ccc(-c2ccc(NC[C@@H]3C[C@@H](CC(=O)O)C(=O)N3CCCc3ccccc3)nn2)cc1
• InChI: InChI=1S/C27H30N6O3/c28-26(29)20-10-8-19(9-11-20)23-12-13-24(32-31-23)30-17-22-15-21(16-25(34)35)27(36)33(22)14-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-13,21-22H,4,7,14-17H2,(H3,28,29)(H,30,32)(H,34,35)/t21-,22-/m0/s1
• InChIKey: PROOJSBAPARUIM-VXKWHMMOSA-N
• XLogP: 3.16
• TPSA: 145.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 2-[(3S,5S)-5-[[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?

The IUPAC name of 2-[(3S,5S)-5-[[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid (CID 57041758) is 2-[(3S,5S)-5-[[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid.

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

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

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

The InChIKey is PROOJSBAPARUIM-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H30N6O3/c28-26(29)20-10-8-19(9-11-20)23-12-13-24(32-31-23)30-17-22-15-21(16-25(34)35)27(36)33(22)14-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-13,21-22H,4,7,14-17H2,(H3,28,29)(H,30,32)(H,34,35)/t21-,22-/m0/s1.

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

2-[(3S,5S)-5-[[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid has a molecular weight of 486.58 g/mol, XLogP of 3.16, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,5S)-5-[[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 57041758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).