Benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[4-(1-phenylpropan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoate

C₃₂H₃₅N₃O₆ — CID 175499157

About Benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[4-(1-phenylpropan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoate

Benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[4-(1-phenylpropan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 175499157) has the molecular formula C₃₂H₃₅N₃O₆ and a molecular weight of 557.65 g/mol. Its IUPAC name is benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[4-(1-phenylpropan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

• Compound Name: Benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[4-(1-phenylpropan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoate
• PubChem CID: 175499157
• Molecular Formula: C₃₂H₃₅N₃O₆
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.25
• IUPAC Name: benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[4-(1-phenylpropan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoate
• SMILES: CC(Cc1ccccc1)Oc1ccc(-c2noc(CC(NC(=O)OC(C)(C)C)C(=O)OCc3ccccc3)n2)cc1
• InChI: InChI=1S/C32H35N3O6/c1-22(19-23-11-7-5-8-12-23)39-26-17-15-25(16-18-26)29-34-28(41-35-29)20-27(33-31(37)40-32(2,3)4)30(36)38-21-24-13-9-6-10-14-24/h5-18,22,27H,19-21H2,1-4H3,(H,33,37)
• InChIKey: DWXVLJHOSSUEGO-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 112.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[4-(1-phenylpropan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoate?

The IUPAC name of Benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[4-(1-phenylpropan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoate (CID 175499157) is benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[4-(1-phenylpropan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoate.

What is the SMILES notation for Benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[4-(1-phenylpropan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoate?

The canonical SMILES for Benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[4-(1-phenylpropan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoate is CC(Cc1ccccc1)Oc1ccc(-c2noc(CC(NC(=O)OC(C)(C)C)C(=O)OCc3ccccc3)n2)cc1.

What is the InChIKey of Benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[4-(1-phenylpropan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoate?

The InChIKey is DWXVLJHOSSUEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O6/c1-22(19-23-11-7-5-8-12-23)39-26-17-15-25(16-18-26)29-34-28(41-35-29)20-27(33-31(37)40-32(2,3)4)30(36)38-21-24-13-9-6-10-14-24/h5-18,22,27H,19-21H2,1-4H3,(H,33,37).

What are the key properties of Benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[4-(1-phenylpropan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoate?

Benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[4-(1-phenylpropan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 557.65 g/mol, XLogP of 5.93, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[4-(1-phenylpropan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 175499157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175499157 — identifiers, structure, computed properties (public domain)

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