3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C28H32N6O5S — CID 22006718

About 3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 22006718) has the molecular formula C28H32N6O5S and a molecular weight of 564.67 g/mol. Its IUPAC name is 3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• PubChem CID: 22006718
• Molecular Formula: C28H32N6O5S
• Molecular Weight: 564.67 g/mol
• Exact Mass: 564.22
• IUPAC Name: 3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• SMILES: Cc1cc(C)c(S(=O)(=O)NC(CNC(=O)c2ccc3c(cnn3CCCNc3ccccn3)c2)C(=O)O)c(C)c1
• InChI: InChI=1S/C28H32N6O5S/c1-18-13-19(2)26(20(3)14-18)40(38,39)33-23(28(36)37)17-31-27(35)21-8-9-24-22(15-21)16-32-34(24)12-6-11-30-25-7-4-5-10-29-25/h4-5,7-10,13-16,23,33H,6,11-12,17H2,1-3H3,(H,29,30)(H,31,35)(H,36,37)
• InChIKey: BDSVWPXYUWYWIQ-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 155.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.67
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The IUPAC name of 3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 22006718) is 3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

What is the SMILES notation for 3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The canonical SMILES for 3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is Cc1cc(C)c(S(=O)(=O)NC(CNC(=O)c2ccc3c(cnn3CCCNc3ccccn3)c2)C(=O)O)c(C)c1.

What is the InChIKey of 3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The InChIKey is BDSVWPXYUWYWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O5S/c1-18-13-19(2)26(20(3)14-18)40(38,39)33-23(28(36)37)17-31-27(35)21-8-9-24-22(15-21)16-32-34(24)12-6-11-30-25-7-4-5-10-29-25/h4-5,7-10,13-16,23,33H,6,11-12,17H2,1-3H3,(H,29,30)(H,31,35)(H,36,37).

What are the key properties of 3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 564.67 g/mol, XLogP of 3.02, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 22006718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).