3-[[3-(butylamino)-2-(4-cyanophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-[3-(oxidoamino)phenyl]propanoic acid

C28H27N6O4- — CID 143288217

About 3-[[3-(butylamino)-2-(4-cyanophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-[3-(oxidoamino)phenyl]propanoic acid

3-[[3-(butylamino)-2-(4-cyanophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-[3-(oxidoamino)phenyl]propanoic acid (PubChem CID 143288217) has the molecular formula C28H27N6O4- and a molecular weight of 511.56 g/mol. Its IUPAC name is 3-[[3-(butylamino)-2-(4-cyanophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-[3-(oxidoamino)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-(butylamino)-2-(4-cyanophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-[3-(oxidoamino)phenyl]propanoic acid
• PubChem CID: 143288217
• Molecular Formula: C28H27N6O4-
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.21
• IUPAC Name: 3-[[3-(butylamino)-2-(4-cyanophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-[3-(oxidoamino)phenyl]propanoic acid
• SMILES: CCCCNc1c(-c2ccc(C#N)cc2)nc2c(C(=O)NC(CC(=O)O)c3cccc(N[O-])c3)cccn12
• InChI: InChI=1S/C28H27N6O4/c1-2-3-13-30-27-25(19-11-9-18(17-29)10-12-19)32-26-22(8-5-14-34(26)27)28(37)31-23(16-24(35)36)20-6-4-7-21(15-20)33-38/h4-12,14-15,23,30,33H,2-3,13,16H2,1H3,(H,31,37)(H,35,36)/q-1
• InChIKey: ZPBWOBVCNXFGLI-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 154.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(butylamino)-2-(4-cyanophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-[3-(oxidoamino)phenyl]propanoic acid?

The IUPAC name of 3-[[3-(butylamino)-2-(4-cyanophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-[3-(oxidoamino)phenyl]propanoic acid (CID 143288217) is 3-[[3-(butylamino)-2-(4-cyanophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-[3-(oxidoamino)phenyl]propanoic acid.

What is the SMILES notation for 3-[[3-(butylamino)-2-(4-cyanophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-[3-(oxidoamino)phenyl]propanoic acid?

The canonical SMILES for 3-[[3-(butylamino)-2-(4-cyanophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-[3-(oxidoamino)phenyl]propanoic acid is CCCCNc1c(-c2ccc(C#N)cc2)nc2c(C(=O)NC(CC(=O)O)c3cccc(N[O-])c3)cccn12.

What is the InChIKey of 3-[[3-(butylamino)-2-(4-cyanophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-[3-(oxidoamino)phenyl]propanoic acid?

The InChIKey is ZPBWOBVCNXFGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N6O4/c1-2-3-13-30-27-25(19-11-9-18(17-29)10-12-19)32-26-22(8-5-14-34(26)27)28(37)31-23(16-24(35)36)20-6-4-7-21(15-20)33-38/h4-12,14-15,23,30,33H,2-3,13,16H2,1H3,(H,31,37)(H,35,36)/q-1.

What are the key properties of 3-[[3-(butylamino)-2-(4-cyanophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-[3-(oxidoamino)phenyl]propanoic acid?

3-[[3-(butylamino)-2-(4-cyanophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-[3-(oxidoamino)phenyl]propanoic acid has a molecular weight of 511.56 g/mol, XLogP of 4.94, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(butylamino)-2-(4-cyanophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-[3-(oxidoamino)phenyl]propanoic acid is sourced from PubChem (CID 143288217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).