2-[4-[3-[1-[1-carboxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]triazol-4-yl]phenyl]triazol-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C28H36N6O8 — CID 177155073

About 2-[4-[3-[1-[1-carboxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]triazol-4-yl]phenyl]triazol-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

2-[4-[3-[1-[1-carboxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]triazol-4-yl]phenyl]triazol-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 177155073) has the molecular formula C28H36N6O8 and a molecular weight of 584.63 g/mol. Its IUPAC name is 2-[4-[3-[1-[1-carboxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]triazol-4-yl]phenyl]triazol-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[1-[1-carboxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]triazol-4-yl]phenyl]triazol-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
• PubChem CID: 177155073
• Molecular Formula: C28H36N6O8
• Molecular Weight: 584.63 g/mol
• Exact Mass: 584.26
• IUPAC Name: 2-[4-[3-[1-[1-carboxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]triazol-4-yl]phenyl]triazol-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
• SMILES: CC(C)(C)OC(=O)CCC(C(=O)O)n1cc(-c2cccc(-c3cn(C(CCC(=O)OC(C)(C)C)C(=O)O)nn3)c2)nn1
• InChI: InChI=1S/C28H36N6O8/c1-27(2,3)41-23(35)12-10-21(25(37)38)33-15-19(29-31-33)17-8-7-9-18(14-17)20-16-34(32-30-20)22(26(39)40)11-13-24(36)42-28(4,5)6/h7-9,14-16,21-22H,10-13H2,1-6H3,(H,37,38)(H,39,40)
• InChIKey: HAWYFAFEJIMHLZ-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 188.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.63
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1-[1-carboxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]triazol-4-yl]phenyl]triazol-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?

The IUPAC name of 2-[4-[3-[1-[1-carboxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]triazol-4-yl]phenyl]triazol-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 177155073) is 2-[4-[3-[1-[1-carboxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]triazol-4-yl]phenyl]triazol-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

What is the SMILES notation for 2-[4-[3-[1-[1-carboxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]triazol-4-yl]phenyl]triazol-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?

The canonical SMILES for 2-[4-[3-[1-[1-carboxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]triazol-4-yl]phenyl]triazol-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is CC(C)(C)OC(=O)CCC(C(=O)O)n1cc(-c2cccc(-c3cn(C(CCC(=O)OC(C)(C)C)C(=O)O)nn3)c2)nn1.

What is the InChIKey of 2-[4-[3-[1-[1-carboxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]triazol-4-yl]phenyl]triazol-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?

The InChIKey is HAWYFAFEJIMHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O8/c1-27(2,3)41-23(35)12-10-21(25(37)38)33-15-19(29-31-33)17-8-7-9-18(14-17)20-16-34(32-30-20)22(26(39)40)11-13-24(36)42-28(4,5)6/h7-9,14-16,21-22H,10-13H2,1-6H3,(H,37,38)(H,39,40).

What are the key properties of 2-[4-[3-[1-[1-carboxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]triazol-4-yl]phenyl]triazol-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?

2-[4-[3-[1-[1-carboxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]triazol-4-yl]phenyl]triazol-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 584.63 g/mol, XLogP of 3.70, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[1-[1-carboxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]triazol-4-yl]phenyl]triazol-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 177155073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).