N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-6,6-dioxo-6λ6-thia-2-azaspiro[3.4]octane-8-carboxamide

C29H47N3O6S — CID 170758173

About N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-6,6-dioxo-6λ6-thia-2-azaspiro[3.4]octane-8-carboxamide

N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-6,6-dioxo-6λ6-thia-2-azaspiro[3.4]octane-8-carboxamide (PubChem CID 170758173) has the molecular formula C29H47N3O6S and a molecular weight of 565.78 g/mol. Its IUPAC name is N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-6,6-dioxo-6λ6-thia-2-azaspiro[3.4]octane-8-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-6,6-dioxo-6λ6-thia-2-azaspiro[3.4]octane-8-carboxamide
• PubChem CID: 170758173
• Molecular Formula: C29H47N3O6S
• Molecular Weight: 565.78 g/mol
• Exact Mass: 565.32
• IUPAC Name: N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-6,6-dioxo-6λ6-thia-2-azaspiro[3.4]octane-8-carboxamide
• SMILES: C[C@@H](OCC1CCCCC1)[C@H](NC(=O)C1CS(=O)(=O)CC12CN(C(=O)[C@H]1CC1(C)C)C2)C(=O)N1CCCCC1
• InChI: InChI=1S/C29H47N3O6S/c1-20(38-15-21-10-6-4-7-11-21)24(27(35)31-12-8-5-9-13-31)30-25(33)23-16-39(36,37)19-29(23)17-32(18-29)26(34)22-14-28(22,2)3/h20-24H,4-19H2,1-3H3,(H,30,33)/t20-,22-,23?,24+/m1/s1
• InChIKey: IYDZHBYVOALLBV-VNEWMMCQSA-N
• XLogP: 2.39
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.78
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-6,6-dioxo-6λ6-thia-2-azaspiro[3.4]octane-8-carboxamide?

The IUPAC name of N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-6,6-dioxo-6λ6-thia-2-azaspiro[3.4]octane-8-carboxamide (CID 170758173) is N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-6,6-dioxo-6λ6-thia-2-azaspiro[3.4]octane-8-carboxamide.

What is the SMILES notation for N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-6,6-dioxo-6λ6-thia-2-azaspiro[3.4]octane-8-carboxamide?

The canonical SMILES for N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-6,6-dioxo-6λ6-thia-2-azaspiro[3.4]octane-8-carboxamide is C[C@@H](OCC1CCCCC1)[C@H](NC(=O)C1CS(=O)(=O)CC12CN(C(=O)[C@H]1CC1(C)C)C2)C(=O)N1CCCCC1.

What is the InChIKey of N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-6,6-dioxo-6λ6-thia-2-azaspiro[3.4]octane-8-carboxamide?

The InChIKey is IYDZHBYVOALLBV-VNEWMMCQSA-N. The full InChI is InChI=1S/C29H47N3O6S/c1-20(38-15-21-10-6-4-7-11-21)24(27(35)31-12-8-5-9-13-31)30-25(33)23-16-39(36,37)19-29(23)17-32(18-29)26(34)22-14-28(22,2)3/h20-24H,4-19H2,1-3H3,(H,30,33)/t20-,22-,23?,24+/m1/s1.

What are the key properties of N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-6,6-dioxo-6λ6-thia-2-azaspiro[3.4]octane-8-carboxamide?

N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-6,6-dioxo-6λ6-thia-2-azaspiro[3.4]octane-8-carboxamide has a molecular weight of 565.78 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-6,6-dioxo-6λ6-thia-2-azaspiro[3.4]octane-8-carboxamide is sourced from PubChem (CID 170758173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).