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

IUPAC2-[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
SMILESCC(C)(C)OC(=O)CCC(C(=O)O)n1cc(-c2cccc(-c3cn(C(CCC(=O)OC(C)(C)C)C(=O)O)nn3)c2)nn1
InChIInChI=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)
InChIKeyHAWYFAFEJIMHLZ-UHFFFAOYSA-N
MW584.63 g/mol
LogP3.70
Rot. Bonds12

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 Name2-[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 CID177155073
Molecular FormulaC28H36N6O8
Molecular Weight584.63 g/mol
Exact Mass584.26
IUPAC Name2-[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
SMILESCC(C)(C)OC(=O)CCC(C(=O)O)n1cc(-c2cccc(-c3cn(C(CCC(=O)OC(C)(C)C)C(=O)O)nn3)c2)nn1
InChIInChI=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)
InChIKeyHAWYFAFEJIMHLZ-UHFFFAOYSA-N
XLogP3.70
TPSA188.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.63
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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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).