(5R,8S)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

C46H68N6O7S — CID 67299392

About (5R,8S)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

(5R,8S)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 67299392) has the molecular formula C46H68N6O7S and a molecular weight of 849.15 g/mol. Its IUPAC name is (5R,8S)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

Molecular Properties

• Compound Name: (5R,8S)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• PubChem CID: 67299392
• Molecular Formula: C46H68N6O7S
• Molecular Weight: 849.15 g/mol
• Exact Mass: 848.49
• IUPAC Name: (5R,8S)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C46H68N6O7S/c1-9-31-26-46(31,41(57)50-60(58,59)32-20-14-11-15-21-32)49-38(54)34-27-45(43(7,8)44(45)23-17-24-44)28-52(34)40(56)36(42(4,5)6)48-39(55)35(30-18-12-10-13-19-30)47-37(53)33-22-16-25-51(33)29(2)3/h9,11,14-15,20-21,29-31,33-36H,1,10,12-13,16-19,22-28H2,2-8H3,(H,47,53)(H,48,55)(H,49,54)(H,50,57)/t31-,33+,34+,35+,36-,45-,46-/m1/s1
• InChIKey: KBINOCYFWJJKFX-BGSFOCDTSA-N
• XLogP: 4.82
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	849.15
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	4
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 (5R,8S)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The IUPAC name of (5R,8S)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 67299392) is (5R,8S)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

What is the SMILES notation for (5R,8S)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The canonical SMILES for (5R,8S)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)c1ccccc1.

What is the InChIKey of (5R,8S)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The InChIKey is KBINOCYFWJJKFX-BGSFOCDTSA-N. The full InChI is InChI=1S/C46H68N6O7S/c1-9-31-26-46(31,41(57)50-60(58,59)32-20-14-11-15-21-32)49-38(54)34-27-45(43(7,8)44(45)23-17-24-44)28-52(34)40(56)36(42(4,5)6)48-39(55)35(30-18-12-10-13-19-30)47-37(53)33-22-16-25-51(33)29(2)3/h9,11,14-15,20-21,29-31,33-36H,1,10,12-13,16-19,22-28H2,2-8H3,(H,47,53)(H,48,55)(H,49,54)(H,50,57)/t31-,33+,34+,35+,36-,45-,46-/m1/s1.

What are the key properties of (5R,8S)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

(5R,8S)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 849.15 g/mol, XLogP of 4.82, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 67299392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).