2-(2-phenylprop-2-enoylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid

C28H28N6O4 — CID 70245971

About 2-(2-phenylprop-2-enoylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid

2-(2-phenylprop-2-enoylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid (PubChem CID 70245971) has the molecular formula C28H28N6O4 and a molecular weight of 512.57 g/mol. Its IUPAC name is 2-(2-phenylprop-2-enoylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-(2-phenylprop-2-enoylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid
• PubChem CID: 70245971
• Molecular Formula: C28H28N6O4
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.22
• IUPAC Name: 2-(2-phenylprop-2-enoylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid
• SMILES: C=C(C(=O)NC(CNC(=O)c1ccc2c(cnn2CCCNc2ccccn2)c1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C28H28N6O4/c1-19(20-8-3-2-4-9-20)26(35)33-23(28(37)38)18-31-27(36)21-11-12-24-22(16-21)17-32-34(24)15-7-14-30-25-10-5-6-13-29-25/h2-6,8-13,16-17,23H,1,7,14-15,18H2,(H,29,30)(H,31,36)(H,33,35)(H,37,38)
• InChIKey: SBDBUXFWNGEYPK-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 138.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylprop-2-enoylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid?

The IUPAC name of 2-(2-phenylprop-2-enoylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid (CID 70245971) is 2-(2-phenylprop-2-enoylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid.

What is the SMILES notation for 2-(2-phenylprop-2-enoylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid?

The canonical SMILES for 2-(2-phenylprop-2-enoylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid is C=C(C(=O)NC(CNC(=O)c1ccc2c(cnn2CCCNc2ccccn2)c1)C(=O)O)c1ccccc1.

What is the InChIKey of 2-(2-phenylprop-2-enoylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid?

The InChIKey is SBDBUXFWNGEYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O4/c1-19(20-8-3-2-4-9-20)26(35)33-23(28(37)38)18-31-27(36)21-11-12-24-22(16-21)17-32-34(24)15-7-14-30-25-10-5-6-13-29-25/h2-6,8-13,16-17,23H,1,7,14-15,18H2,(H,29,30)(H,31,36)(H,33,35)(H,37,38).

What are the key properties of 2-(2-phenylprop-2-enoylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid?

2-(2-phenylprop-2-enoylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid has a molecular weight of 512.57 g/mol, XLogP of 2.95, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-phenylprop-2-enoylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 70245971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).