(5R,8S)-7-[(2S)-2-[[(2S)-2-[(1-cyclopentylpyrrolidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

C44H71N7O7S — CID 89394957

About (5R,8S)-7-[(2S)-2-[[(2S)-2-[(1-cyclopentylpyrrolidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

(5R,8S)-7-[(2S)-2-[[(2S)-2-[(1-cyclopentylpyrrolidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 89394957) has the molecular formula C44H71N7O7S and a molecular weight of 842.16 g/mol. Its IUPAC name is (5R,8S)-7-[(2S)-2-[[(2S)-2-[(1-cyclopentylpyrrolidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

Molecular Properties

• Compound Name: (5R,8S)-7-[(2S)-2-[[(2S)-2-[(1-cyclopentylpyrrolidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
• PubChem CID: 89394957
• Molecular Formula: C44H71N7O7S
• Molecular Weight: 842.16 g/mol
• Exact Mass: 841.51
• IUPAC Name: (5R,8S)-7-[(2S)-2-[[(2S)-2-[(1-cyclopentylpyrrolidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-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)C1CCCN1C1CCCC1)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C44H71N7O7S/c1-10-28-25-44(28,38(56)48-59(57,58)49-22-13-14-23-49)47-35(53)31-26-43(41(8,9)42(43)20-16-21-42)27-51(31)37(55)33(40(5,6)7)46-36(54)32(39(2,3)4)45-34(52)30-19-15-24-50(30)29-17-11-12-18-29/h10,28-33H,1,11-27H2,2-9H3,(H,45,52)(H,46,54)(H,47,53)(H,48,56)/t28-,30?,31+,32-,33-,43-,44-/m1/s1
• InChIKey: SFBMHWHSTLMOCS-YXFMYOKBSA-N
• XLogP: 3.77
• TPSA: 177.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	842.16
LogP ≤ 5	3.77
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)-7-[(2S)-2-[[(2S)-2-[(1-cyclopentylpyrrolidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The IUPAC name of (5R,8S)-7-[(2S)-2-[[(2S)-2-[(1-cyclopentylpyrrolidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 89394957) is (5R,8S)-7-[(2S)-2-[[(2S)-2-[(1-cyclopentylpyrrolidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

What is the SMILES notation for (5R,8S)-7-[(2S)-2-[[(2S)-2-[(1-cyclopentylpyrrolidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The canonical SMILES for (5R,8S)-7-[(2S)-2-[[(2S)-2-[(1-cyclopentylpyrrolidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-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)C1CCCN1C1CCCC1)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1.

What is the InChIKey of (5R,8S)-7-[(2S)-2-[[(2S)-2-[(1-cyclopentylpyrrolidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

The InChIKey is SFBMHWHSTLMOCS-YXFMYOKBSA-N. The full InChI is InChI=1S/C44H71N7O7S/c1-10-28-25-44(28,38(56)48-59(57,58)49-22-13-14-23-49)47-35(53)31-26-43(41(8,9)42(43)20-16-21-42)27-51(31)37(55)33(40(5,6)7)46-36(54)32(39(2,3)4)45-34(52)30-19-15-24-50(30)29-17-11-12-18-29/h10,28-33H,1,11-27H2,2-9H3,(H,45,52)(H,46,54)(H,47,53)(H,48,56)/t28-,30?,31+,32-,33-,43-,44-/m1/s1.

What are the key properties of (5R,8S)-7-[(2S)-2-[[(2S)-2-[(1-cyclopentylpyrrolidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?

(5R,8S)-7-[(2S)-2-[[(2S)-2-[(1-cyclopentylpyrrolidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 842.16 g/mol, XLogP of 3.77, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S)-7-[(2S)-2-[[(2S)-2-[(1-cyclopentylpyrrolidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]-N-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 89394957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).