tert-butyl (3R)-6-cyclohexyl-3-[3-(3-methylazetidine-1-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate;1-[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]azetidine-3-carboxylic acid

C46H72N6O10 — CID 158124449

About tert-butyl (3R)-6-cyclohexyl-3-[3-(3-methylazetidine-1-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate;1-[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]azetidine-3-carboxylic acid

tert-butyl (3R)-6-cyclohexyl-3-[3-(3-methylazetidine-1-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate;1-[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]azetidine-3-carboxylic acid (PubChem CID 158124449) has the molecular formula C46H72N6O10 and a molecular weight of 869.11 g/mol. Its IUPAC name is tert-butyl (3R)-6-cyclohexyl-3-[3-(3-methylazetidine-1-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate;1-[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl (3R)-6-cyclohexyl-3-[3-(3-methylazetidine-1-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate;1-[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]azetidine-3-carboxylic acid
• PubChem CID: 158124449
• Molecular Formula: C46H72N6O10
• Molecular Weight: 869.11 g/mol
• Exact Mass: 868.53
• IUPAC Name: tert-butyl (3R)-6-cyclohexyl-3-[3-(3-methylazetidine-1-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate;1-[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]azetidine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)CC(CCCC1CCCCC1)c1nc(C(=O)N2CC(C(=O)O)C2)no1.CC1CN(C(=O)c2noc([C@H](CCCC3CCCCC3)CC(=O)OC(C)(C)C)n2)C1
• InChI: InChI=1S/C23H35N3O6.C23H37N3O4/c1-23(2,3)31-18(27)12-16(11-7-10-15-8-5-4-6-9-15)20-24-19(25-32-20)21(28)26-13-17(14-26)22(29)30;1-16-14-26(15-16)22(28)20-24-21(30-25-20)18(13-19(27)29-23(2,3)4)12-8-11-17-9-6-5-7-10-17/h15-17H,4-14H2,1-3H3,(H,29,30);16-18H,5-15H2,1-4H3/t;18-/m.1/s1
• InChIKey: FRZJTOBOQKVTTH-GRCRRGHYSA-N
• XLogP: 8.52
• TPSA: 208.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.11
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-6-cyclohexyl-3-[3-(3-methylazetidine-1-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate;1-[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]azetidine-3-carboxylic acid?

The IUPAC name of tert-butyl (3R)-6-cyclohexyl-3-[3-(3-methylazetidine-1-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate;1-[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]azetidine-3-carboxylic acid (CID 158124449) is tert-butyl (3R)-6-cyclohexyl-3-[3-(3-methylazetidine-1-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate;1-[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]azetidine-3-carboxylic acid.

What is the SMILES notation for tert-butyl (3R)-6-cyclohexyl-3-[3-(3-methylazetidine-1-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate;1-[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]azetidine-3-carboxylic acid?

The canonical SMILES for tert-butyl (3R)-6-cyclohexyl-3-[3-(3-methylazetidine-1-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate;1-[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]azetidine-3-carboxylic acid is CC(C)(C)OC(=O)CC(CCCC1CCCCC1)c1nc(C(=O)N2CC(C(=O)O)C2)no1.CC1CN(C(=O)c2noc([C@H](CCCC3CCCCC3)CC(=O)OC(C)(C)C)n2)C1.

What is the InChIKey of tert-butyl (3R)-6-cyclohexyl-3-[3-(3-methylazetidine-1-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate;1-[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]azetidine-3-carboxylic acid?

The InChIKey is FRZJTOBOQKVTTH-GRCRRGHYSA-N. The full InChI is InChI=1S/C23H35N3O6.C23H37N3O4/c1-23(2,3)31-18(27)12-16(11-7-10-15-8-5-4-6-9-15)20-24-19(25-32-20)21(28)26-13-17(14-26)22(29)30;1-16-14-26(15-16)22(28)20-24-21(30-25-20)18(13-19(27)29-23(2,3)4)12-8-11-17-9-6-5-7-10-17/h15-17H,4-14H2,1-3H3,(H,29,30);16-18H,5-15H2,1-4H3/t;18-/m.1/s1.

What are the key properties of tert-butyl (3R)-6-cyclohexyl-3-[3-(3-methylazetidine-1-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate;1-[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]azetidine-3-carboxylic acid?

tert-butyl (3R)-6-cyclohexyl-3-[3-(3-methylazetidine-1-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate;1-[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]azetidine-3-carboxylic acid has a molecular weight of 869.11 g/mol, XLogP of 8.52, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-6-cyclohexyl-3-[3-(3-methylazetidine-1-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate;1-[5-[(3R)-6-cyclohexyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]-1,2,4-oxadiazole-3-carbonyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 158124449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).