(2S)-3-[8-[(3-nitro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid

C34H28N6O4 — CID 146583443

About (2S)-3-[8-[(3-nitro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid

(2S)-3-[8-[(3-nitro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid (PubChem CID 146583443) has the molecular formula C34H28N6O4 and a molecular weight of 584.64 g/mol. Its IUPAC name is (2S)-3-[8-[(3-nitro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[8-[(3-nitro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid
• PubChem CID: 146583443
• Molecular Formula: C34H28N6O4
• Molecular Weight: 584.64 g/mol
• Exact Mass: 584.22
• IUPAC Name: (2S)-3-[8-[(3-nitro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid
• SMILES: O=C(O)[C@H](Cc1ccc(Nc2ncccc2[N+](=O)[O-])c2nccn12)NC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C34H28N6O4/c41-33(42)29(23-27-18-19-28(32-36-21-22-39(27)32)37-31-30(40(43)44)17-10-20-35-31)38-34(24-11-4-1-5-12-24,25-13-6-2-7-14-25)26-15-8-3-9-16-26/h1-22,29,38H,23H2,(H,35,37)(H,41,42)/t29-/m0/s1
• InChIKey: OUVAVGQFVXVCHD-LJAQVGFWSA-N
• XLogP: 5.96
• TPSA: 134.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.64
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[8-[(3-nitro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid?

The IUPAC name of (2S)-3-[8-[(3-nitro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid (CID 146583443) is (2S)-3-[8-[(3-nitro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid.

What is the SMILES notation for (2S)-3-[8-[(3-nitro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid?

The canonical SMILES for (2S)-3-[8-[(3-nitro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid is O=C(O)[C@H](Cc1ccc(Nc2ncccc2[N+](=O)[O-])c2nccn12)NC(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of (2S)-3-[8-[(3-nitro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid?

The InChIKey is OUVAVGQFVXVCHD-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H28N6O4/c41-33(42)29(23-27-18-19-28(32-36-21-22-39(27)32)37-31-30(40(43)44)17-10-20-35-31)38-34(24-11-4-1-5-12-24,25-13-6-2-7-14-25)26-15-8-3-9-16-26/h1-22,29,38H,23H2,(H,35,37)(H,41,42)/t29-/m0/s1.

What are the key properties of (2S)-3-[8-[(3-nitro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid?

(2S)-3-[8-[(3-nitro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid has a molecular weight of 584.64 g/mol, XLogP of 5.96, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[8-[(3-nitro-2-pyridinyl)amino]imidazo[1,2-a]pyridin-5-yl]-2-(tritylamino)propanoic acid is sourced from PubChem (CID 146583443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).