3-[[3-(benzylamino)-2-(2-phenylethyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid

C32H29N5O5 — CID 23877144

About 3-[[3-(benzylamino)-2-(2-phenylethyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid

3-[[3-(benzylamino)-2-(2-phenylethyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid (PubChem CID 23877144) has the molecular formula C32H29N5O5 and a molecular weight of 563.61 g/mol. Its IUPAC name is 3-[[3-(benzylamino)-2-(2-phenylethyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-(benzylamino)-2-(2-phenylethyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
• PubChem CID: 23877144
• Molecular Formula: C32H29N5O5
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.22
• IUPAC Name: 3-[[3-(benzylamino)-2-(2-phenylethyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid
• SMILES: O=C(O)CC(NC(=O)c1cccn2c(NCc3ccccc3)c(CCc3ccccc3)nc12)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C32H29N5O5/c38-29(39)20-28(24-13-7-14-25(19-24)37(41)42)35-32(40)26-15-8-18-36-30(26)34-27(17-16-22-9-3-1-4-10-22)31(36)33-21-23-11-5-2-6-12-23/h1-15,18-19,28,33H,16-17,20-21H2,(H,35,40)(H,38,39)
• InChIKey: ZNIGCJDOOHTVNZ-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 138.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(benzylamino)-2-(2-phenylethyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?

The IUPAC name of 3-[[3-(benzylamino)-2-(2-phenylethyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid (CID 23877144) is 3-[[3-(benzylamino)-2-(2-phenylethyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid.

What is the SMILES notation for 3-[[3-(benzylamino)-2-(2-phenylethyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?

The canonical SMILES for 3-[[3-(benzylamino)-2-(2-phenylethyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid is O=C(O)CC(NC(=O)c1cccn2c(NCc3ccccc3)c(CCc3ccccc3)nc12)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 3-[[3-(benzylamino)-2-(2-phenylethyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?

The InChIKey is ZNIGCJDOOHTVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O5/c38-29(39)20-28(24-13-7-14-25(19-24)37(41)42)35-32(40)26-15-8-18-36-30(26)34-27(17-16-22-9-3-1-4-10-22)31(36)33-21-23-11-5-2-6-12-23/h1-15,18-19,28,33H,16-17,20-21H2,(H,35,40)(H,38,39).

What are the key properties of 3-[[3-(benzylamino)-2-(2-phenylethyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid?

3-[[3-(benzylamino)-2-(2-phenylethyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid has a molecular weight of 563.61 g/mol, XLogP of 5.59, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(benzylamino)-2-(2-phenylethyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(3-nitrophenyl)propanoic acid is sourced from PubChem (CID 23877144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).