(2S,4R)-N-[(1S)-6-[4-(4-bromo-7-cyclopentyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C55H66BrFN8O5S — CID 178080433

About (2S,4R)-N-[(1S)-6-[4-(4-bromo-7-cyclopentyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[(1S)-6-[4-(4-bromo-7-cyclopentyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 178080433) has the molecular formula C55H66BrFN8O5S and a molecular weight of 1050.15 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-6-[4-(4-bromo-7-cyclopentyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1S)-6-[4-(4-bromo-7-cyclopentyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 178080433
• Molecular Formula: C55H66BrFN8O5S
• Molecular Weight: 1050.15 g/mol
• Exact Mass: 1048.40
• IUPAC Name: (2S,4R)-N-[(1S)-6-[4-(4-bromo-7-cyclopentyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](CCCCCN2CCC(c3ccc4c(c3)n(C3CCCC3)c3nc(=O)c5c(Br)cccc5n43)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)C2(F)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C55H66BrFN8O5S/c1-33-47(71-32-58-33)36-18-16-35(17-19-36)41(59-49(67)45-30-39(66)31-63(45)51(69)48(54(2,3)4)60-52(70)55(57)24-25-55)14-6-5-9-26-62-27-22-34(23-28-62)37-20-21-42-44(29-37)64(38-11-7-8-12-38)53-61-50(68)46-40(56)13-10-15-43(46)65(42)53/h10,13,15-21,29,32,34,38-39,41,45,48,66H,5-9,11-12,14,22-28,30-31H2,1-4H3,(H,59,67)(H,60,70)/t39-,41+,45+,48?/m1/s1
• InChIKey: NWAHMEWTPAKOEQ-XWPXETJXSA-N
• XLogP: 9.70
• TPSA: 154.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.15
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1S)-6-[4-(4-bromo-7-cyclopentyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1S)-6-[4-(4-bromo-7-cyclopentyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 178080433) is (2S,4R)-N-[(1S)-6-[4-(4-bromo-7-cyclopentyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1S)-6-[4-(4-bromo-7-cyclopentyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1S)-6-[4-(4-bromo-7-cyclopentyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](CCCCCN2CCC(c3ccc4c(c3)n(C3CCCC3)c3nc(=O)c5c(Br)cccc5n43)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)C2(F)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-N-[(1S)-6-[4-(4-bromo-7-cyclopentyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is NWAHMEWTPAKOEQ-XWPXETJXSA-N. The full InChI is InChI=1S/C55H66BrFN8O5S/c1-33-47(71-32-58-33)36-18-16-35(17-19-36)41(59-49(67)45-30-39(66)31-63(45)51(69)48(54(2,3)4)60-52(70)55(57)24-25-55)14-6-5-9-26-62-27-22-34(23-28-62)37-20-21-42-44(29-37)64(38-11-7-8-12-38)53-61-50(68)46-40(56)13-10-15-43(46)65(42)53/h10,13,15-21,29,32,34,38-39,41,45,48,66H,5-9,11-12,14,22-28,30-31H2,1-4H3,(H,59,67)(H,60,70)/t39-,41+,45+,48?/m1/s1.

What are the key properties of (2S,4R)-N-[(1S)-6-[4-(4-bromo-7-cyclopentyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-N-[(1S)-6-[4-(4-bromo-7-cyclopentyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1050.15 g/mol, XLogP of 9.70, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1S)-6-[4-(4-bromo-7-cyclopentyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 178080433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).