3-[[1-carboxy-5-(3-phenylpropanoylamino)pentyl]amino]-4-oxo-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazine-6-carboxylic acid

C24H34N4O6 — CID 21273916

About 3-[[1-carboxy-5-(3-phenylpropanoylamino)pentyl]amino]-4-oxo-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazine-6-carboxylic acid

3-[[1-carboxy-5-(3-phenylpropanoylamino)pentyl]amino]-4-oxo-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazine-6-carboxylic acid (PubChem CID 21273916) has the molecular formula C24H34N4O6 and a molecular weight of 474.56 g/mol. Its IUPAC name is 3-[[1-carboxy-5-(3-phenylpropanoylamino)pentyl]amino]-4-oxo-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazine-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[1-carboxy-5-(3-phenylpropanoylamino)pentyl]amino]-4-oxo-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazine-6-carboxylic acid
• PubChem CID: 21273916
• Molecular Formula: C24H34N4O6
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.25
• IUPAC Name: 3-[[1-carboxy-5-(3-phenylpropanoylamino)pentyl]amino]-4-oxo-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazine-6-carboxylic acid
• SMILES: O=C(CCc1ccccc1)NCCCCC(NC1CCN2CCCC(C(=O)O)N2C1=O)C(=O)O
• InChI: InChI=1S/C24H34N4O6/c29-21(12-11-17-7-2-1-3-8-17)25-14-5-4-9-19(23(31)32)26-18-13-16-27-15-6-10-20(24(33)34)28(27)22(18)30/h1-3,7-8,18-20,26H,4-6,9-16H2,(H,25,29)(H,31,32)(H,33,34)
• InChIKey: BVQFDWDIAUCMLP-UHFFFAOYSA-N
• XLogP: 1.01
• TPSA: 139.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-carboxy-5-(3-phenylpropanoylamino)pentyl]amino]-4-oxo-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazine-6-carboxylic acid?

The IUPAC name of 3-[[1-carboxy-5-(3-phenylpropanoylamino)pentyl]amino]-4-oxo-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazine-6-carboxylic acid (CID 21273916) is 3-[[1-carboxy-5-(3-phenylpropanoylamino)pentyl]amino]-4-oxo-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazine-6-carboxylic acid.

What is the SMILES notation for 3-[[1-carboxy-5-(3-phenylpropanoylamino)pentyl]amino]-4-oxo-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazine-6-carboxylic acid?

The canonical SMILES for 3-[[1-carboxy-5-(3-phenylpropanoylamino)pentyl]amino]-4-oxo-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazine-6-carboxylic acid is O=C(CCc1ccccc1)NCCCCC(NC1CCN2CCCC(C(=O)O)N2C1=O)C(=O)O.

What is the InChIKey of 3-[[1-carboxy-5-(3-phenylpropanoylamino)pentyl]amino]-4-oxo-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazine-6-carboxylic acid?

The InChIKey is BVQFDWDIAUCMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O6/c29-21(12-11-17-7-2-1-3-8-17)25-14-5-4-9-19(23(31)32)26-18-13-16-27-15-6-10-20(24(33)34)28(27)22(18)30/h1-3,7-8,18-20,26H,4-6,9-16H2,(H,25,29)(H,31,32)(H,33,34).

What are the key properties of 3-[[1-carboxy-5-(3-phenylpropanoylamino)pentyl]amino]-4-oxo-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazine-6-carboxylic acid?

3-[[1-carboxy-5-(3-phenylpropanoylamino)pentyl]amino]-4-oxo-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazine-6-carboxylic acid has a molecular weight of 474.56 g/mol, XLogP of 1.01, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-carboxy-5-(3-phenylpropanoylamino)pentyl]amino]-4-oxo-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazine-6-carboxylic acid is sourced from PubChem (CID 21273916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).