1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-[3-[2-methoxy-4-(6-oxo-2-phenyl-5,7-dihydropyrido[3,2-d][1]benzazepin-4-yl)phenoxy]propyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C55H57FN6O6S — CID 176948282

About 1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-[3-[2-methoxy-4-(6-oxo-2-phenyl-5,7-dihydropyrido[3,2-d][1]benzazepin-4-yl)phenoxy]propyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-[3-[2-methoxy-4-(6-oxo-2-phenyl-5,7-dihydropyrido[3,2-d][1]benzazepin-4-yl)phenoxy]propyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 176948282) has the molecular formula C55H57FN6O6S and a molecular weight of 949.16 g/mol. Its IUPAC name is 1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-[3-[2-methoxy-4-(6-oxo-2-phenyl-5,7-dihydropyrido[3,2-d][1]benzazepin-4-yl)phenoxy]propyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-[3-[2-methoxy-4-(6-oxo-2-phenyl-5,7-dihydropyrido[3,2-d][1]benzazepin-4-yl)phenoxy]propyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 176948282
• Molecular Formula: C55H57FN6O6S
• Molecular Weight: 949.16 g/mol
• Exact Mass: 948.40
• IUPAC Name: 1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-[3-[2-methoxy-4-(6-oxo-2-phenyl-5,7-dihydropyrido[3,2-d][1]benzazepin-4-yl)phenoxy]propyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: COc1cc(-c2cc(-c3ccccc3)nc3c2CC(=O)Nc2ccccc2-3)ccc1OCCCc1cc(-c2scnc2C)ccc1CNC(=O)C1CCCN1C(=O)C(NC(=O)C1(F)CC1)C(C)(C)C
• InChI: InChI=1S/C55H57FN6O6S/c1-33-49(69-32-58-33)37-19-20-38(31-57-51(64)44-18-11-25-62(44)52(65)50(54(2,3)4)61-53(66)55(56)23-24-55)35(27-37)15-12-26-68-45-22-21-36(28-46(45)67-5)40-29-43(34-13-7-6-8-14-34)60-48-39-16-9-10-17-42(39)59-47(63)30-41(40)48/h6-10,13-14,16-17,19-22,27-29,32,44,50H,11-12,15,18,23-26,30-31H2,1-5H3,(H,57,64)(H,59,63)(H,61,66)
• InChIKey: IYVWTBKAWLWWAF-UHFFFAOYSA-N
• XLogP: 9.67
• TPSA: 151.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.16
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-[3-[2-methoxy-4-(6-oxo-2-phenyl-5,7-dihydropyrido[3,2-d][1]benzazepin-4-yl)phenoxy]propyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-[3-[2-methoxy-4-(6-oxo-2-phenyl-5,7-dihydropyrido[3,2-d][1]benzazepin-4-yl)phenoxy]propyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 176948282) is 1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-[3-[2-methoxy-4-(6-oxo-2-phenyl-5,7-dihydropyrido[3,2-d][1]benzazepin-4-yl)phenoxy]propyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-[3-[2-methoxy-4-(6-oxo-2-phenyl-5,7-dihydropyrido[3,2-d][1]benzazepin-4-yl)phenoxy]propyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-[3-[2-methoxy-4-(6-oxo-2-phenyl-5,7-dihydropyrido[3,2-d][1]benzazepin-4-yl)phenoxy]propyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is COc1cc(-c2cc(-c3ccccc3)nc3c2CC(=O)Nc2ccccc2-3)ccc1OCCCc1cc(-c2scnc2C)ccc1CNC(=O)C1CCCN1C(=O)C(NC(=O)C1(F)CC1)C(C)(C)C.

What is the InChIKey of 1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-[3-[2-methoxy-4-(6-oxo-2-phenyl-5,7-dihydropyrido[3,2-d][1]benzazepin-4-yl)phenoxy]propyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is IYVWTBKAWLWWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H57FN6O6S/c1-33-49(69-32-58-33)37-19-20-38(31-57-51(64)44-18-11-25-62(44)52(65)50(54(2,3)4)61-53(66)55(56)23-24-55)35(27-37)15-12-26-68-45-22-21-36(28-46(45)67-5)40-29-43(34-13-7-6-8-14-34)60-48-39-16-9-10-17-42(39)59-47(63)30-41(40)48/h6-10,13-14,16-17,19-22,27-29,32,44,50H,11-12,15,18,23-26,30-31H2,1-5H3,(H,57,64)(H,59,63)(H,61,66).

What are the key properties of 1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-[3-[2-methoxy-4-(6-oxo-2-phenyl-5,7-dihydropyrido[3,2-d][1]benzazepin-4-yl)phenoxy]propyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-[3-[2-methoxy-4-(6-oxo-2-phenyl-5,7-dihydropyrido[3,2-d][1]benzazepin-4-yl)phenoxy]propyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 949.16 g/mol, XLogP of 9.67, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[[2-[3-[2-methoxy-4-(6-oxo-2-phenyl-5,7-dihydropyrido[3,2-d][1]benzazepin-4-yl)phenoxy]propyl]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176948282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).