[(2S)-1-[[8-[(2,6-dimethylphenyl)methylamino]-2,3-dimethylimidazo[1,2-a]pyridine-6-carbonyl]amino]propan-2-yl] methanesulfonate

C23H30N4O4S — CID 87236278

About [(2S)-1-[[8-[(2,6-dimethylphenyl)methylamino]-2,3-dimethylimidazo[1,2-a]pyridine-6-carbonyl]amino]propan-2-yl] methanesulfonate

[(2S)-1-[[8-[(2,6-dimethylphenyl)methylamino]-2,3-dimethylimidazo[1,2-a]pyridine-6-carbonyl]amino]propan-2-yl] methanesulfonate (PubChem CID 87236278) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is [(2S)-1-[[8-[(2,6-dimethylphenyl)methylamino]-2,3-dimethylimidazo[1,2-a]pyridine-6-carbonyl]amino]propan-2-yl] methanesulfonate.

Molecular Properties

• Compound Name: [(2S)-1-[[8-[(2,6-dimethylphenyl)methylamino]-2,3-dimethylimidazo[1,2-a]pyridine-6-carbonyl]amino]propan-2-yl] methanesulfonate
• PubChem CID: 87236278
• Molecular Formula: C23H30N4O4S
• Molecular Weight: 458.58 g/mol
• Exact Mass: 458.20
• IUPAC Name: [(2S)-1-[[8-[(2,6-dimethylphenyl)methylamino]-2,3-dimethylimidazo[1,2-a]pyridine-6-carbonyl]amino]propan-2-yl] methanesulfonate
• SMILES: Cc1cccc(C)c1CNc1cc(C(=O)NC[C@H](C)OS(C)(=O)=O)cn2c(C)c(C)nc12
• InChI: InChI=1S/C23H30N4O4S/c1-14-8-7-9-15(2)20(14)12-24-21-10-19(13-27-18(5)17(4)26-22(21)27)23(28)25-11-16(3)31-32(6,29)30/h7-10,13,16,24H,11-12H2,1-6H3,(H,25,28)/t16-/m0/s1
• InChIKey: JJIHBVHQQDRTCJ-INIZCTEOSA-N
• XLogP: 3.27
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.58
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[8-[(2,6-dimethylphenyl)methylamino]-2,3-dimethylimidazo[1,2-a]pyridine-6-carbonyl]amino]propan-2-yl] methanesulfonate?

The IUPAC name of [(2S)-1-[[8-[(2,6-dimethylphenyl)methylamino]-2,3-dimethylimidazo[1,2-a]pyridine-6-carbonyl]amino]propan-2-yl] methanesulfonate (CID 87236278) is [(2S)-1-[[8-[(2,6-dimethylphenyl)methylamino]-2,3-dimethylimidazo[1,2-a]pyridine-6-carbonyl]amino]propan-2-yl] methanesulfonate.

What is the SMILES notation for [(2S)-1-[[8-[(2,6-dimethylphenyl)methylamino]-2,3-dimethylimidazo[1,2-a]pyridine-6-carbonyl]amino]propan-2-yl] methanesulfonate?

The canonical SMILES for [(2S)-1-[[8-[(2,6-dimethylphenyl)methylamino]-2,3-dimethylimidazo[1,2-a]pyridine-6-carbonyl]amino]propan-2-yl] methanesulfonate is Cc1cccc(C)c1CNc1cc(C(=O)NC[C@H](C)OS(C)(=O)=O)cn2c(C)c(C)nc12.

What is the InChIKey of [(2S)-1-[[8-[(2,6-dimethylphenyl)methylamino]-2,3-dimethylimidazo[1,2-a]pyridine-6-carbonyl]amino]propan-2-yl] methanesulfonate?

The InChIKey is JJIHBVHQQDRTCJ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-14-8-7-9-15(2)20(14)12-24-21-10-19(13-27-18(5)17(4)26-22(21)27)23(28)25-11-16(3)31-32(6,29)30/h7-10,13,16,24H,11-12H2,1-6H3,(H,25,28)/t16-/m0/s1.

What are the key properties of [(2S)-1-[[8-[(2,6-dimethylphenyl)methylamino]-2,3-dimethylimidazo[1,2-a]pyridine-6-carbonyl]amino]propan-2-yl] methanesulfonate?

[(2S)-1-[[8-[(2,6-dimethylphenyl)methylamino]-2,3-dimethylimidazo[1,2-a]pyridine-6-carbonyl]amino]propan-2-yl] methanesulfonate has a molecular weight of 458.58 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[8-[(2,6-dimethylphenyl)methylamino]-2,3-dimethylimidazo[1,2-a]pyridine-6-carbonyl]amino]propan-2-yl] methanesulfonate is sourced from PubChem (CID 87236278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).