2-[[5-[[4-[2-(2-methylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl 2-methylpropanoate

C25H32N4O7S — CID 19970631

About 2-[[5-[[4-[2-(2-methylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl 2-methylpropanoate

2-[[5-[[4-[2-(2-methylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl 2-methylpropanoate (PubChem CID 19970631) has the molecular formula C25H32N4O7S and a molecular weight of 532.62 g/mol. Its IUPAC name is 2-[[5-[[4-[2-(2-methylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl 2-methylpropanoate.

Molecular Properties

• Compound Name: 2-[[5-[[4-[2-(2-methylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl 2-methylpropanoate
• PubChem CID: 19970631
• Molecular Formula: C25H32N4O7S
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.20
• IUPAC Name: 2-[[5-[[4-[2-(2-methylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl 2-methylpropanoate
• SMILES: CC(C)C(=O)NCCc1ccc(S(=O)(=O)NC(=O)c2ccc(C(=O)NCCOC(=O)C(C)C)nc2)cc1
• InChI: InChI=1S/C25H32N4O7S/c1-16(2)22(30)26-12-11-18-5-8-20(9-6-18)37(34,35)29-23(31)19-7-10-21(28-15-19)24(32)27-13-14-36-25(33)17(3)4/h5-10,15-17H,11-14H2,1-4H3,(H,26,30)(H,27,32)(H,29,31)
• InChIKey: HUISIFSBULXNNM-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 160.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[4-[2-(2-methylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl 2-methylpropanoate?

The IUPAC name of 2-[[5-[[4-[2-(2-methylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl 2-methylpropanoate (CID 19970631) is 2-[[5-[[4-[2-(2-methylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl 2-methylpropanoate.

What is the SMILES notation for 2-[[5-[[4-[2-(2-methylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl 2-methylpropanoate?

The canonical SMILES for 2-[[5-[[4-[2-(2-methylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl 2-methylpropanoate is CC(C)C(=O)NCCc1ccc(S(=O)(=O)NC(=O)c2ccc(C(=O)NCCOC(=O)C(C)C)nc2)cc1.

What is the InChIKey of 2-[[5-[[4-[2-(2-methylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl 2-methylpropanoate?

The InChIKey is HUISIFSBULXNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O7S/c1-16(2)22(30)26-12-11-18-5-8-20(9-6-18)37(34,35)29-23(31)19-7-10-21(28-15-19)24(32)27-13-14-36-25(33)17(3)4/h5-10,15-17H,11-14H2,1-4H3,(H,26,30)(H,27,32)(H,29,31).

What are the key properties of 2-[[5-[[4-[2-(2-methylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl 2-methylpropanoate?

2-[[5-[[4-[2-(2-methylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl 2-methylpropanoate has a molecular weight of 532.62 g/mol, XLogP of 1.44, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[[4-[2-(2-methylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl 2-methylpropanoate is sourced from PubChem (CID 19970631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).