2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C29H32N4O6 — CID 67320511

About 2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 67320511) has the molecular formula C29H32N4O6 and a molecular weight of 532.60 g/mol. Its IUPAC name is 2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• PubChem CID: 67320511
• Molecular Formula: C29H32N4O6
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.23
• IUPAC Name: 2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• SMILES: CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCCC4N(CC(=O)O)C(=O)OC(C)(C)C)no2)cc1C#N
• InChI: InChI=1S/C29H32N4O6/c1-17(2)37-24-13-12-18(14-19(24)15-30)27-31-26(32-39-27)22-10-6-9-21-20(22)8-7-11-23(21)33(16-25(34)35)28(36)38-29(3,4)5/h6,9-10,12-14,17,23H,7-8,11,16H2,1-5H3,(H,34,35)
• InChIKey: PSUGRUOHJMRNRR-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 138.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The IUPAC name of 2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 67320511) is 2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The canonical SMILES for 2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCCC4N(CC(=O)O)C(=O)OC(C)(C)C)no2)cc1C#N.

What is the InChIKey of 2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The InChIKey is PSUGRUOHJMRNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O6/c1-17(2)37-24-13-12-18(14-19(24)15-30)27-31-26(32-39-27)22-10-6-9-21-20(22)8-7-11-23(21)33(16-25(34)35)28(36)38-29(3,4)5/h6,9-10,12-14,17,23H,7-8,11,16H2,1-5H3,(H,34,35).

What are the key properties of 2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 532.60 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 67320511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).