2-[3-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]propylamino]propanoic acid

C32H32N6O5S — CID 87165116

About 2-[3-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]propylamino]propanoic acid

2-[3-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]propylamino]propanoic acid (PubChem CID 87165116) has the molecular formula C32H32N6O5S and a molecular weight of 612.71 g/mol. Its IUPAC name is 2-[3-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]propylamino]propanoic acid.

Molecular Properties

• Compound Name: 2-[3-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]propylamino]propanoic acid
• PubChem CID: 87165116
• Molecular Formula: C32H32N6O5S
• Molecular Weight: 612.71 g/mol
• Exact Mass: 612.22
• IUPAC Name: 2-[3-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]propylamino]propanoic acid
• SMILES: Cc1cc(C(=O)Nc2cccc(C#Cc3cncc(C(=O)N=S(=O)(CCCNC(C)C(=O)O)c4ccccc4)c3)c2)n(C)n1
• InChI: InChI=1S/C32H32N6O5S/c1-22-17-29(38(3)36-22)31(40)35-27-10-7-9-24(19-27)13-14-25-18-26(21-33-20-25)30(39)37-44(43,28-11-5-4-6-12-28)16-8-15-34-23(2)32(41)42/h4-7,9-12,17-21,23,34H,8,15-16H2,1-3H3,(H,35,40)(H,41,42)
• InChIKey: YFWBLTDAMWPWIQ-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 155.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.71
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]propylamino]propanoic acid?

The IUPAC name of 2-[3-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]propylamino]propanoic acid (CID 87165116) is 2-[3-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]propylamino]propanoic acid.

What is the SMILES notation for 2-[3-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]propylamino]propanoic acid?

The canonical SMILES for 2-[3-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]propylamino]propanoic acid is Cc1cc(C(=O)Nc2cccc(C#Cc3cncc(C(=O)N=S(=O)(CCCNC(C)C(=O)O)c4ccccc4)c3)c2)n(C)n1.

What is the InChIKey of 2-[3-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]propylamino]propanoic acid?

The InChIKey is YFWBLTDAMWPWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O5S/c1-22-17-29(38(3)36-22)31(40)35-27-10-7-9-24(19-27)13-14-25-18-26(21-33-20-25)30(39)37-44(43,28-11-5-4-6-12-28)16-8-15-34-23(2)32(41)42/h4-7,9-12,17-21,23,34H,8,15-16H2,1-3H3,(H,35,40)(H,41,42).

What are the key properties of 2-[3-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]propylamino]propanoic acid?

2-[3-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]propylamino]propanoic acid has a molecular weight of 612.71 g/mol, XLogP of 3.90, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[N-[5-[2-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-phenylsulfonimidoyl]propylamino]propanoic acid is sourced from PubChem (CID 87165116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).