[[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]carbamoyl 2-phenylacetate

C28H26N4O5 — CID 174608636

IUPAC[[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]carbamoyl 2-phenylacetate
SMILESCC(C)(C)c1ccc(-c2nnc(-c3cccc(C(=O)NNC(=O)OC(=O)Cc4ccccc4)c3)o2)cc1
InChIInChI=1S/C28H26N4O5/c1-28(2,3)22-14-12-19(13-15-22)25-30-31-26(37-25)21-11-7-10-20(17-21)24(34)29-32-27(35)36-23(33)16-18-8-5-4-6-9-18/h4-15,17H,16H2,1-3H3,(H,29,34)(H,32,35)
InChIKeyOUSYCNQHYKODEX-UHFFFAOYSA-N
MW498.54 g/mol
LogP4.84
Rot. Bonds5

About [[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]carbamoyl 2-phenylacetate

[[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]carbamoyl 2-phenylacetate (PubChem CID 174608636) has the molecular formula C28H26N4O5 and a molecular weight of 498.54 g/mol. Its IUPAC name is [[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]carbamoyl 2-phenylacetate.

Molecular Properties

Compound Name[[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]carbamoyl 2-phenylacetate
PubChem CID174608636
Molecular FormulaC28H26N4O5
Molecular Weight498.54 g/mol
Exact Mass498.19
IUPAC Name[[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]carbamoyl 2-phenylacetate
SMILESCC(C)(C)c1ccc(-c2nnc(-c3cccc(C(=O)NNC(=O)OC(=O)Cc4ccccc4)c3)o2)cc1
InChIInChI=1S/C28H26N4O5/c1-28(2,3)22-14-12-19(13-15-22)25-30-31-26(37-25)21-11-7-10-20(17-21)24(34)29-32-27(35)36-23(33)16-18-8-5-4-6-9-18/h4-15,17H,16H2,1-3H3,(H,29,34)(H,32,35)
InChIKeyOUSYCNQHYKODEX-UHFFFAOYSA-N
XLogP4.84
TPSA123.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]carbamoyl 2-phenylacetate?
The IUPAC name of [[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]carbamoyl 2-phenylacetate (CID 174608636) is [[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]carbamoyl 2-phenylacetate.
What is the SMILES notation for [[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]carbamoyl 2-phenylacetate?
The canonical SMILES for [[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]carbamoyl 2-phenylacetate is CC(C)(C)c1ccc(-c2nnc(-c3cccc(C(=O)NNC(=O)OC(=O)Cc4ccccc4)c3)o2)cc1.
What is the InChIKey of [[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]carbamoyl 2-phenylacetate?
The InChIKey is OUSYCNQHYKODEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O5/c1-28(2,3)22-14-12-19(13-15-22)25-30-31-26(37-25)21-11-7-10-20(17-21)24(34)29-32-27(35)36-23(33)16-18-8-5-4-6-9-18/h4-15,17H,16H2,1-3H3,(H,29,34)(H,32,35).
What are the key properties of [[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]carbamoyl 2-phenylacetate?
[[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]carbamoyl 2-phenylacetate has a molecular weight of 498.54 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]carbamoyl 2-phenylacetate is sourced from PubChem (CID 174608636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).