2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-5-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]benzoic acid

C38H52N6O5 — CID 18336372

IUPAC2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-5-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]benzoic acid
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(C(=O)NC(C)c2nnc3cc(C(C)(C)C)[nH]n23)cc1C(=O)O
InChIInChI=1S/C38H52N6O5/c1-12-28(49-29-18-16-24(37(8,9)13-2)20-26(29)38(10,11)14-3)34(46)40-27-17-15-23(19-25(27)35(47)48)33(45)39-22(4)32-42-41-31-21-30(36(5,6)7)43-44(31)32/h15-22,28,43H,12-14H2,1-11H3,(H,39,45)(H,40,46)(H,47,48)
InChIKeyVOINVJVHMOJWGP-UHFFFAOYSA-N
MW672.87 g/mol
LogP7.72
Rot. Bonds13

About 2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-5-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]benzoic acid

2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-5-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]benzoic acid (PubChem CID 18336372) has the molecular formula C38H52N6O5 and a molecular weight of 672.87 g/mol. Its IUPAC name is 2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-5-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-5-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]benzoic acid
PubChem CID18336372
Molecular FormulaC38H52N6O5
Molecular Weight672.87 g/mol
Exact Mass672.40
IUPAC Name2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-5-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]benzoic acid
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(C(=O)NC(C)c2nnc3cc(C(C)(C)C)[nH]n23)cc1C(=O)O
InChIInChI=1S/C38H52N6O5/c1-12-28(49-29-18-16-24(37(8,9)13-2)20-26(29)38(10,11)14-3)34(46)40-27-17-15-23(19-25(27)35(47)48)33(45)39-22(4)32-42-41-31-21-30(36(5,6)7)43-44(31)32/h15-22,28,43H,12-14H2,1-11H3,(H,39,45)(H,40,46)(H,47,48)
InChIKeyVOINVJVHMOJWGP-UHFFFAOYSA-N
XLogP7.72
TPSA150.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.87
LogP ≤ 57.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-5-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]benzoic acid?
The IUPAC name of 2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-5-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]benzoic acid (CID 18336372) is 2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-5-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-5-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-5-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]benzoic acid is CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(C(=O)NC(C)c2nnc3cc(C(C)(C)C)[nH]n23)cc1C(=O)O.
What is the InChIKey of 2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-5-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]benzoic acid?
The InChIKey is VOINVJVHMOJWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N6O5/c1-12-28(49-29-18-16-24(37(8,9)13-2)20-26(29)38(10,11)14-3)34(46)40-27-17-15-23(19-25(27)35(47)48)33(45)39-22(4)32-42-41-31-21-30(36(5,6)7)43-44(31)32/h15-22,28,43H,12-14H2,1-11H3,(H,39,45)(H,40,46)(H,47,48).
What are the key properties of 2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-5-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]benzoic acid?
2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-5-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]benzoic acid has a molecular weight of 672.87 g/mol, XLogP of 7.72, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-5-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 18336372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).