(2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-(1,1,1,2-tetradeuteriopropan-2-yl)piperidine-2-carboxamide

C47H74N4O7S — CID 58363291

About (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-(1,1,1,2-tetradeuteriopropan-2-yl)piperidine-2-carboxamide

(2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-(1,1,1,2-tetradeuteriopropan-2-yl)piperidine-2-carboxamide (PubChem CID 58363291) has the molecular formula C47H74N4O7S and a molecular weight of 846.24 g/mol. Its IUPAC name is (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-(1,1,1,2-tetradeuteriopropan-2-yl)piperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-(1,1,1,2-tetradeuteriopropan-2-yl)piperidine-2-carboxamide
• PubChem CID: 58363291
• Molecular Formula: C47H74N4O7S
• Molecular Weight: 846.24 g/mol
• Exact Mass: 845.57
• IUPAC Name: (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-(1,1,1,2-tetradeuteriopropan-2-yl)piperidine-2-carboxamide
• SMILES: [2H]C([2H])([2H])C([2H])(C)N1CCCC[C@H]1C(=O)N[C@H](C(=O)C[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)C[C@]1(C(=O)NS(=O)(=O)C3(C([2H])([2H])[2H])CC3)C[C@H]1C=C)C(C)(C)C21CCC1)C(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C47H74N4O7S/c1-10-32-26-45(32,41(56)49-59(57,58)44(9)22-23-44)28-37(53)35-27-47(43(7,8)46(47)20-16-21-46)29-51(35)40(55)33(42(4,5)6)25-36(52)38(31-17-12-11-13-18-31)48-39(54)34-19-14-15-24-50(34)30(2)3/h10,30-35,38H,1,11-29H2,2-9H3,(H,48,54)(H,49,56)/t32-,33-,34+,35+,38+,45-,47-/m1/s1/i2D3,9D3,30D/t30?,32-,33-,34+,35+,38+,45-,47-
• InChIKey: AKQTWOPZQGANMH-JBOKVEKFSA-N
• XLogP: 6.88
• TPSA: 150.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.24
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-(1,1,1,2-tetradeuteriopropan-2-yl)piperidine-2-carboxamide?

The IUPAC name of (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-(1,1,1,2-tetradeuteriopropan-2-yl)piperidine-2-carboxamide (CID 58363291) is (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-(1,1,1,2-tetradeuteriopropan-2-yl)piperidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-(1,1,1,2-tetradeuteriopropan-2-yl)piperidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-(1,1,1,2-tetradeuteriopropan-2-yl)piperidine-2-carboxamide is [2H]C([2H])([2H])C([2H])(C)N1CCCC[C@H]1C(=O)N[C@H](C(=O)C[C@H](C(=O)N1C[C@]2(C[C@H]1C(=O)C[C@]1(C(=O)NS(=O)(=O)C3(C([2H])([2H])[2H])CC3)C[C@H]1C=C)C(C)(C)C21CCC1)C(C)(C)C)C1CCCCC1.

What is the InChIKey of (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-(1,1,1,2-tetradeuteriopropan-2-yl)piperidine-2-carboxamide?

The InChIKey is AKQTWOPZQGANMH-JBOKVEKFSA-N. The full InChI is InChI=1S/C47H74N4O7S/c1-10-32-26-45(32,41(56)49-59(57,58)44(9)22-23-44)28-37(53)35-27-47(43(7,8)46(47)20-16-21-46)29-51(35)40(55)33(42(4,5)6)25-36(52)38(31-17-12-11-13-18-31)48-39(54)34-19-14-15-24-50(34)30(2)3/h10,30-35,38H,1,11-29H2,2-9H3,(H,48,54)(H,49,56)/t32-,33-,34+,35+,38+,45-,47-/m1/s1/i2D3,9D3,30D/t30?,32-,33-,34+,35+,38+,45-,47-.

What are the key properties of (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-(1,1,1,2-tetradeuteriopropan-2-yl)piperidine-2-carboxamide?

(2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-(1,1,1,2-tetradeuteriopropan-2-yl)piperidine-2-carboxamide has a molecular weight of 846.24 g/mol, XLogP of 6.88, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-(1,1,1,2-tetradeuteriopropan-2-yl)piperidine-2-carboxamide is sourced from PubChem (CID 58363291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).