5-tert-butyl-N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-2H-pyrrole-3-carboxamide

C44H66N4O7S — CID 58363424

About 5-tert-butyl-N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-2H-pyrrole-3-carboxamide

5-tert-butyl-N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-2H-pyrrole-3-carboxamide (PubChem CID 58363424) has the molecular formula C44H66N4O7S and a molecular weight of 795.10 g/mol. Its IUPAC name is 5-tert-butyl-N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-2H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-2H-pyrrole-3-carboxamide
• PubChem CID: 58363424
• Molecular Formula: C44H66N4O7S
• Molecular Weight: 795.10 g/mol
• Exact Mass: 794.47
• IUPAC Name: 5-tert-butyl-N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-2H-pyrrole-3-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)C1=CC(C(C)(C)C)=NC1)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C44H66N4O7S/c1-13-27-21-42(27,37(53)47-56(54,55)28-15-16-28)23-32(50)30-22-44(41(11,12)43(44)17-14-18-43)25-48(30)36(52)29(38(2,3)4)20-31(49)34(40(8,9)10)46-35(51)26-19-33(45-24-26)39(5,6)7/h13,19,27-30,34H,1,14-18,20-25H2,2-12H3,(H,46,51)(H,47,53)/t27-,29-,30+,34-,42-,44-/m1/s1
• InChIKey: CCGRBMJDHOBEBH-YMPGGYGNSA-N
• XLogP: 6.12
• TPSA: 159.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.10
LogP ≤ 5	6.12
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 5-tert-butyl-N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-2H-pyrrole-3-carboxamide?

The IUPAC name of 5-tert-butyl-N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-2H-pyrrole-3-carboxamide (CID 58363424) is 5-tert-butyl-N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-2H-pyrrole-3-carboxamide.

What is the SMILES notation for 5-tert-butyl-N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-2H-pyrrole-3-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-2H-pyrrole-3-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC(=O)C1=CC(C(C)(C)C)=NC1)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of 5-tert-butyl-N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-2H-pyrrole-3-carboxamide?

The InChIKey is CCGRBMJDHOBEBH-YMPGGYGNSA-N. The full InChI is InChI=1S/C44H66N4O7S/c1-13-27-21-42(27,37(53)47-56(54,55)28-15-16-28)23-32(50)30-22-44(41(11,12)43(44)17-14-18-43)25-48(30)36(52)29(38(2,3)4)20-31(49)34(40(8,9)10)46-35(51)26-19-33(45-24-26)39(5,6)7/h13,19,27-30,34H,1,14-18,20-25H2,2-12H3,(H,46,51)(H,47,53)/t27-,29-,30+,34-,42-,44-/m1/s1.

What are the key properties of 5-tert-butyl-N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-2H-pyrrole-3-carboxamide?

5-tert-butyl-N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-2H-pyrrole-3-carboxamide has a molecular weight of 795.10 g/mol, XLogP of 6.12, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[(3S,6S)-6-[(5R,8S)-8-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-2,2,7,7-tetramethyl-4-oxooctan-3-yl]-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 58363424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).