4-[4-[(4-tert-butyltriazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid

C31H38N6O4 — CID 142479078

About 4-[4-[(4-tert-butyltriazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid

4-[4-[(4-tert-butyltriazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid (PubChem CID 142479078) has the molecular formula C31H38N6O4 and a molecular weight of 558.68 g/mol. Its IUPAC name is 4-[4-[(4-tert-butyltriazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-[(4-tert-butyltriazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid
• PubChem CID: 142479078
• Molecular Formula: C31H38N6O4
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.30
• IUPAC Name: 4-[4-[(4-tert-butyltriazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid
• SMILES: CNC(=O)c1ccc2c(C)cn(C(C)C(=O)Nc3cc(Cn4cc(C(C)(C)C)nn4)ccc3CCCC(=O)O)c2c1
• InChI: InChI=1S/C31H38N6O4/c1-19-16-37(26-15-23(30(41)32-6)12-13-24(19)26)20(2)29(40)33-25-14-21(10-11-22(25)8-7-9-28(38)39)17-36-18-27(34-35-36)31(3,4)5/h10-16,18,20H,7-9,17H2,1-6H3,(H,32,41)(H,33,40)(H,38,39)
• InChIKey: DJYXCCNBDJXRSO-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 131.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-tert-butyltriazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid?

The IUPAC name of 4-[4-[(4-tert-butyltriazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid (CID 142479078) is 4-[4-[(4-tert-butyltriazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid.

What is the SMILES notation for 4-[4-[(4-tert-butyltriazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid?

The canonical SMILES for 4-[4-[(4-tert-butyltriazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid is CNC(=O)c1ccc2c(C)cn(C(C)C(=O)Nc3cc(Cn4cc(C(C)(C)C)nn4)ccc3CCCC(=O)O)c2c1.

What is the InChIKey of 4-[4-[(4-tert-butyltriazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid?

The InChIKey is DJYXCCNBDJXRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O4/c1-19-16-37(26-15-23(30(41)32-6)12-13-24(19)26)20(2)29(40)33-25-14-21(10-11-22(25)8-7-9-28(38)39)17-36-18-27(34-35-36)31(3,4)5/h10-16,18,20H,7-9,17H2,1-6H3,(H,32,41)(H,33,40)(H,38,39).

What are the key properties of 4-[4-[(4-tert-butyltriazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid?

4-[4-[(4-tert-butyltriazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid has a molecular weight of 558.68 g/mol, XLogP of 4.85, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(4-tert-butyltriazol-1-yl)methyl]-2-[2-[3-methyl-6-(methylcarbamoyl)indol-1-yl]propanoylamino]phenyl]butanoic acid is sourced from PubChem (CID 142479078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).