3-[4-[(2-methylbenzoyl)amino]phenyl]-2-[[2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid

C32H35N3O6S — CID 10281949

About 3-[4-[(2-methylbenzoyl)amino]phenyl]-2-[[2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid

3-[4-[(2-methylbenzoyl)amino]phenyl]-2-[[2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid (PubChem CID 10281949) has the molecular formula C32H35N3O6S and a molecular weight of 589.71 g/mol. Its IUPAC name is 3-[4-[(2-methylbenzoyl)amino]phenyl]-2-[[2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(2-methylbenzoyl)amino]phenyl]-2-[[2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
• PubChem CID: 10281949
• Molecular Formula: C32H35N3O6S
• Molecular Weight: 589.71 g/mol
• Exact Mass: 589.22
• IUPAC Name: 3-[4-[(2-methylbenzoyl)amino]phenyl]-2-[[2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid
• SMILES: Cc1ccc(S(=O)(=O)N2C3CCC(CC3)C2C(=O)NC(Cc2ccc(NC(=O)c3ccccc3C)cc2)C(=O)O)cc1
• InChI: InChI=1S/C32H35N3O6S/c1-20-7-17-26(18-8-20)42(40,41)35-25-15-11-23(12-16-25)29(35)31(37)34-28(32(38)39)19-22-9-13-24(14-10-22)33-30(36)27-6-4-3-5-21(27)2/h3-10,13-14,17-18,23,25,28-29H,11-12,15-16,19H2,1-2H3,(H,33,36)(H,34,37)(H,38,39)
• InChIKey: ZIWQBYREIXTHFN-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 132.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.71
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methylbenzoyl)amino]phenyl]-2-[[2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[4-[(2-methylbenzoyl)amino]phenyl]-2-[[2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid (CID 10281949) is 3-[4-[(2-methylbenzoyl)amino]phenyl]-2-[[2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[4-[(2-methylbenzoyl)amino]phenyl]-2-[[2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[4-[(2-methylbenzoyl)amino]phenyl]-2-[[2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid is Cc1ccc(S(=O)(=O)N2C3CCC(CC3)C2C(=O)NC(Cc2ccc(NC(=O)c3ccccc3C)cc2)C(=O)O)cc1.

What is the InChIKey of 3-[4-[(2-methylbenzoyl)amino]phenyl]-2-[[2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?

The InChIKey is ZIWQBYREIXTHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O6S/c1-20-7-17-26(18-8-20)42(40,41)35-25-15-11-23(12-16-25)29(35)31(37)34-28(32(38)39)19-22-9-13-24(14-10-22)33-30(36)27-6-4-3-5-21(27)2/h3-10,13-14,17-18,23,25,28-29H,11-12,15-16,19H2,1-2H3,(H,33,36)(H,34,37)(H,38,39).

What are the key properties of 3-[4-[(2-methylbenzoyl)amino]phenyl]-2-[[2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid?

3-[4-[(2-methylbenzoyl)amino]phenyl]-2-[[2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid has a molecular weight of 589.71 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2-methylbenzoyl)amino]phenyl]-2-[[2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.2]octane-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 10281949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).