1-(2-acetamido-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

C53H56N6O6S — CID 176948322

About 1-(2-acetamido-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-acetamido-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 176948322) has the molecular formula C53H56N6O6S and a molecular weight of 905.13 g/mol. Its IUPAC name is 1-(2-acetamido-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-acetamido-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: 176948322
• Molecular Formula: C53H56N6O6S
• Molecular Weight: 905.13 g/mol
• Exact Mass: 904.40
• IUPAC Name: 1-(2-acetamido-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(C)=O)C(C)(C)C
• InChI: InChI=1S/C53H56N6O6S/c1-32-49(66-31-55-32)37-20-21-38(30-54-51(62)44-19-12-24-59(44)52(63)50(53(3,4)5)56-33(2)60)35(26-37)16-13-25-65-45-23-22-36(27-46(45)64-6)40-28-43(34-14-8-7-9-15-34)58-48-39-17-10-11-18-42(39)57-47(61)29-41(40)48/h7-11,14-15,17-18,20-23,26-28,31,44,50H,12-13,16,19,24-25,29-30H2,1-6H3,(H,54,62)(H,56,60)(H,57,61)
• InChIKey: HAIARWDWDXQQPP-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 151.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.13
LogP ≤ 5	9.19
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-acetamido-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-acetamido-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 176948322) is 1-(2-acetamido-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-acetamido-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-acetamido-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(C)=O)C(C)(C)C.

What is the InChIKey of 1-(2-acetamido-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 HAIARWDWDXQQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H56N6O6S/c1-32-49(66-31-55-32)37-20-21-38(30-54-51(62)44-19-12-24-59(44)52(63)50(53(3,4)5)56-33(2)60)35(26-37)16-13-25-65-45-23-22-36(27-46(45)64-6)40-28-43(34-14-8-7-9-15-34)58-48-39-17-10-11-18-42(39)57-47(61)29-41(40)48/h7-11,14-15,17-18,20-23,26-28,31,44,50H,12-13,16,19,24-25,29-30H2,1-6H3,(H,54,62)(H,56,60)(H,57,61).

What are the key properties of 1-(2-acetamido-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-acetamido-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 905.13 g/mol, XLogP of 9.19, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-acetamido-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 176948322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).