2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid

C23H26N6O7S — CID 22988058

About 2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid

2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid (PubChem CID 22988058) has the molecular formula C23H26N6O7S and a molecular weight of 530.56 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid
• PubChem CID: 22988058
• Molecular Formula: C23H26N6O7S
• Molecular Weight: 530.56 g/mol
• Exact Mass: 530.16
• IUPAC Name: 2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid
• SMILES: NC(N)=NCCCOc1ccc2cc(C(=O)NCC(NS(=O)(=O)c3ccccc3)C(=O)O)cc(=O)n2c1
• InChI: InChI=1S/C23H26N6O7S/c24-23(25)26-9-4-10-36-17-8-7-16-11-15(12-20(30)29(16)14-17)21(31)27-13-19(22(32)33)28-37(34,35)18-5-2-1-3-6-18/h1-3,5-8,11-12,14,19,28H,4,9-10,13H2,(H,27,31)(H,32,33)(H4,24,25,26)
• InChIKey: PMYFPUUSXBPPNL-UHFFFAOYSA-N
• XLogP: -0.50
• TPSA: 207.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.56
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid?

The IUPAC name of 2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid (CID 22988058) is 2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid is NC(N)=NCCCOc1ccc2cc(C(=O)NCC(NS(=O)(=O)c3ccccc3)C(=O)O)cc(=O)n2c1.

What is the InChIKey of 2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid?

The InChIKey is PMYFPUUSXBPPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O7S/c24-23(25)26-9-4-10-36-17-8-7-16-11-15(12-20(30)29(16)14-17)21(31)27-13-19(22(32)33)28-37(34,35)18-5-2-1-3-6-18/h1-3,5-8,11-12,14,19,28H,4,9-10,13H2,(H,27,31)(H,32,33)(H4,24,25,26).

What are the key properties of 2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid?

2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid has a molecular weight of 530.56 g/mol, XLogP of -0.50, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzenesulfonamido)-3-[[7-[3-(diaminomethylideneamino)propoxy]-4-oxoquinolizine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 22988058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).