2-[[3-(cyclohexylamino)-2-(3-nitrophenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid

C29H29N5O5 — CID 23908964

About 2-[[3-(cyclohexylamino)-2-(3-nitrophenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid

2-[[3-(cyclohexylamino)-2-(3-nitrophenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 23908964) has the molecular formula C29H29N5O5 and a molecular weight of 527.58 g/mol. Its IUPAC name is 2-[[3-(cyclohexylamino)-2-(3-nitrophenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[3-(cyclohexylamino)-2-(3-nitrophenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid
• PubChem CID: 23908964
• Molecular Formula: C29H29N5O5
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.22
• IUPAC Name: 2-[[3-(cyclohexylamino)-2-(3-nitrophenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid
• SMILES: O=C(NC(Cc1ccccc1)C(=O)O)c1ccn2c(NC3CCCCC3)c(-c3cccc([N+](=O)[O-])c3)nc2c1
• InChI: InChI=1S/C29H29N5O5/c35-28(31-24(29(36)37)16-19-8-3-1-4-9-19)21-14-15-33-25(18-21)32-26(20-10-7-13-23(17-20)34(38)39)27(33)30-22-11-5-2-6-12-22/h1,3-4,7-10,13-15,17-18,22,24,30H,2,5-6,11-12,16H2,(H,31,35)(H,36,37)
• InChIKey: JXJZHAMUALAPGO-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 138.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	5.08
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 2-[[3-(cyclohexylamino)-2-(3-nitrophenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[3-(cyclohexylamino)-2-(3-nitrophenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid (CID 23908964) is 2-[[3-(cyclohexylamino)-2-(3-nitrophenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[3-(cyclohexylamino)-2-(3-nitrophenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[3-(cyclohexylamino)-2-(3-nitrophenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid is O=C(NC(Cc1ccccc1)C(=O)O)c1ccn2c(NC3CCCCC3)c(-c3cccc([N+](=O)[O-])c3)nc2c1.

What is the InChIKey of 2-[[3-(cyclohexylamino)-2-(3-nitrophenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid?

The InChIKey is JXJZHAMUALAPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O5/c35-28(31-24(29(36)37)16-19-8-3-1-4-9-19)21-14-15-33-25(18-21)32-26(20-10-7-13-23(17-20)34(38)39)27(33)30-22-11-5-2-6-12-22/h1,3-4,7-10,13-15,17-18,22,24,30H,2,5-6,11-12,16H2,(H,31,35)(H,36,37).

What are the key properties of 2-[[3-(cyclohexylamino)-2-(3-nitrophenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid?

2-[[3-(cyclohexylamino)-2-(3-nitrophenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 527.58 g/mol, XLogP of 5.08, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(cyclohexylamino)-2-(3-nitrophenyl)imidazo[1,2-a]pyridine-7-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 23908964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).