(2S,4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide

C36H50N6O7 — CID 68736981

About (2S,4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide

(2S,4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide (PubChem CID 68736981) has the molecular formula C36H50N6O7 and a molecular weight of 678.83 g/mol. Its IUPAC name is (2S,4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
• PubChem CID: 68736981
• Molecular Formula: C36H50N6O7
• Molecular Weight: 678.83 g/mol
• Exact Mass: 678.37
• IUPAC Name: (2S,4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
• SMILES: COc1ccc2c(O[C@@H]3C[C@@H](C(=O)NC(CC4CC4)C(=O)C(=O)NC4CC4)N(C(=O)C(NC(=O)NC(C)(C)C)C(C)(C)C)C3)nccc2c1
• InChI: InChI=1S/C36H50N6O7/c1-35(2,3)29(40-34(47)41-36(4,5)6)33(46)42-19-24(49-32-25-13-12-23(48-7)17-21(25)14-15-37-32)18-27(42)30(44)39-26(16-20-8-9-20)28(43)31(45)38-22-10-11-22/h12-15,17,20,22,24,26-27,29H,8-11,16,18-19H2,1-7H3,(H,38,45)(H,39,44)(H2,40,41,47)/t24-,26?,27+,29?/m1/s1
• InChIKey: FEHZIDGCKWZYQW-AFVLNJMNSA-N
• XLogP: 3.24
• TPSA: 168.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.83
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide (CID 68736981) is (2S,4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide is COc1ccc2c(O[C@@H]3C[C@@H](C(=O)NC(CC4CC4)C(=O)C(=O)NC4CC4)N(C(=O)C(NC(=O)NC(C)(C)C)C(C)(C)C)C3)nccc2c1.

What is the InChIKey of (2S,4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?

The InChIKey is FEHZIDGCKWZYQW-AFVLNJMNSA-N. The full InChI is InChI=1S/C36H50N6O7/c1-35(2,3)29(40-34(47)41-36(4,5)6)33(46)42-19-24(49-32-25-13-12-23(48-7)17-21(25)14-15-37-32)18-27(42)30(44)39-26(16-20-8-9-20)28(43)31(45)38-22-10-11-22/h12-15,17,20,22,24,26-27,29H,8-11,16,18-19H2,1-7H3,(H,38,45)(H,39,44)(H2,40,41,47)/t24-,26?,27+,29?/m1/s1.

What are the key properties of (2S,4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?

(2S,4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 678.83 g/mol, XLogP of 3.24, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 68736981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).