3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(3-thiophen-2-ylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid

C30H30Cl2N4O5S — CID 11851475

About 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(3-thiophen-2-ylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid

3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(3-thiophen-2-ylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid (PubChem CID 11851475) has the molecular formula C30H30Cl2N4O5S and a molecular weight of 629.57 g/mol. Its IUPAC name is 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(3-thiophen-2-ylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(3-thiophen-2-ylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
• PubChem CID: 11851475
• Molecular Formula: C30H30Cl2N4O5S
• Molecular Weight: 629.57 g/mol
• Exact Mass: 628.13
• IUPAC Name: 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(3-thiophen-2-ylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
• SMILES: O=C(Nc1ccc(CC(NC(=O)C2C3CCC(CC3)N2C(=O)CCc2cccs2)C(=O)O)cc1)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C30H30Cl2N4O5S/c31-22-15-33-16-23(32)26(22)28(38)34-19-7-3-17(4-8-19)14-24(30(40)41)35-29(39)27-18-5-9-20(10-6-18)36(27)25(37)12-11-21-2-1-13-42-21/h1-4,7-8,13,15-16,18,20,24,27H,5-6,9-12,14H2,(H,34,38)(H,35,39)(H,40,41)
• InChIKey: WSKGQNFECLLGJL-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 128.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.57
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(3-thiophen-2-ylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(3-thiophen-2-ylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid (CID 11851475) is 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(3-thiophen-2-ylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(3-thiophen-2-ylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(3-thiophen-2-ylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid is O=C(Nc1ccc(CC(NC(=O)C2C3CCC(CC3)N2C(=O)CCc2cccs2)C(=O)O)cc1)c1c(Cl)cncc1Cl.

What is the InChIKey of 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(3-thiophen-2-ylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?

The InChIKey is WSKGQNFECLLGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N4O5S/c31-22-15-33-16-23(32)26(22)28(38)34-19-7-3-17(4-8-19)14-24(30(40)41)35-29(39)27-18-5-9-20(10-6-18)36(27)25(37)12-11-21-2-1-13-42-21/h1-4,7-8,13,15-16,18,20,24,27H,5-6,9-12,14H2,(H,34,38)(H,35,39)(H,40,41).

What are the key properties of 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(3-thiophen-2-ylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?

3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(3-thiophen-2-ylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid has a molecular weight of 629.57 g/mol, XLogP of 5.22, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(3-thiophen-2-ylpropanoyl)-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11851475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).