3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]benzoic acid

C26H30N4O3 — CID 174497406

About 3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]benzoic acid

3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]benzoic acid (PubChem CID 174497406) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]benzoic acid
• PubChem CID: 174497406
• Molecular Formula: C26H30N4O3
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.23
• IUPAC Name: 3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]benzoic acid
• SMILES: Cc1nc(CC(C)C)c(CN)c(-c2ccc(CN)cc2)c1NC(=O)c1cccc(C(=O)O)c1
• InChI: InChI=1S/C26H30N4O3/c1-15(2)11-22-21(14-28)23(18-9-7-17(13-27)8-10-18)24(16(3)29-22)30-25(31)19-5-4-6-20(12-19)26(32)33/h4-10,12,15H,11,13-14,27-28H2,1-3H3,(H,30,31)(H,32,33)
• InChIKey: YMYKTLREZLXJFC-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 131.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]benzoic acid?

The IUPAC name of 3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]benzoic acid (CID 174497406) is 3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]benzoic acid.

What is the SMILES notation for 3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]benzoic acid?

The canonical SMILES for 3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]benzoic acid is Cc1nc(CC(C)C)c(CN)c(-c2ccc(CN)cc2)c1NC(=O)c1cccc(C(=O)O)c1.

What is the InChIKey of 3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]benzoic acid?

The InChIKey is YMYKTLREZLXJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-15(2)11-22-21(14-28)23(18-9-7-17(13-27)8-10-18)24(16(3)29-22)30-25(31)19-5-4-6-20(12-19)26(32)33/h4-10,12,15H,11,13-14,27-28H2,1-3H3,(H,30,31)(H,32,33).

What are the key properties of 3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]benzoic acid?

3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]benzoic acid has a molecular weight of 446.55 g/mol, XLogP of 4.12, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]benzoic acid is sourced from PubChem (CID 174497406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).