3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane-3-carbonyl)amino]propanoic acid

C26H24Cl2N4O6S2 — CID 10211277

About 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane-3-carbonyl)amino]propanoic acid

3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane-3-carbonyl)amino]propanoic acid (PubChem CID 10211277) has the molecular formula C26H24Cl2N4O6S2 and a molecular weight of 623.54 g/mol. Its IUPAC name is 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane-3-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane-3-carbonyl)amino]propanoic acid
• PubChem CID: 10211277
• Molecular Formula: C26H24Cl2N4O6S2
• Molecular Weight: 623.54 g/mol
• Exact Mass: 622.05
• IUPAC Name: 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane-3-carbonyl)amino]propanoic acid
• SMILES: O=C(Nc1ccc(CC(NC(=O)C2C3CCC(C3)N2S(=O)(=O)c2cccs2)C(=O)O)cc1)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C26H24Cl2N4O6S2/c27-18-12-29-13-19(28)22(18)24(33)30-16-6-3-14(4-7-16)10-20(26(35)36)31-25(34)23-15-5-8-17(11-15)32(23)40(37,38)21-2-1-9-39-21/h1-4,6-7,9,12-13,15,17,20,23H,5,8,10-11H2,(H,30,33)(H,31,34)(H,35,36)
• InChIKey: QWYUDDKWFYMFMN-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 145.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.54
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane-3-carbonyl)amino]propanoic acid?

The IUPAC name of 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane-3-carbonyl)amino]propanoic acid (CID 10211277) is 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane-3-carbonyl)amino]propanoic acid.

What is the SMILES notation for 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane-3-carbonyl)amino]propanoic acid?

The canonical SMILES for 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane-3-carbonyl)amino]propanoic acid is O=C(Nc1ccc(CC(NC(=O)C2C3CCC(C3)N2S(=O)(=O)c2cccs2)C(=O)O)cc1)c1c(Cl)cncc1Cl.

What is the InChIKey of 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane-3-carbonyl)amino]propanoic acid?

The InChIKey is QWYUDDKWFYMFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N4O6S2/c27-18-12-29-13-19(28)22(18)24(33)30-16-6-3-14(4-7-16)10-20(26(35)36)31-25(34)23-15-5-8-17(11-15)32(23)40(37,38)21-2-1-9-39-21/h1-4,6-7,9,12-13,15,17,20,23H,5,8,10-11H2,(H,30,33)(H,31,34)(H,35,36).

What are the key properties of 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane-3-carbonyl)amino]propanoic acid?

3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane-3-carbonyl)amino]propanoic acid has a molecular weight of 623.54 g/mol, XLogP of 4.06, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-thiophen-2-ylsulfonyl-2-azabicyclo[2.2.1]heptane-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 10211277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).