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

C36H50N6O7 — CID 87150805

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

(2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1S)-1-(cyclopropylamino)-2,3-dioxo-4-propylcyclobutyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide (PubChem CID 87150805) has the molecular formula C36H50N6O7 and a molecular weight of 678.83 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1S)-1-(cyclopropylamino)-2,3-dioxo-4-propylcyclobutyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1S)-1-(cyclopropylamino)-2,3-dioxo-4-propylcyclobutyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
• PubChem CID: 87150805
• Molecular Formula: C36H50N6O7
• Molecular Weight: 678.83 g/mol
• Exact Mass: 678.37
• IUPAC Name: (2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1S)-1-(cyclopropylamino)-2,3-dioxo-4-propylcyclobutyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
• SMILES: CCCC1C(=O)C(=O)[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)NC1CC1
• InChI: InChI=1S/C36H50N6O7/c1-9-10-25-27(43)29(44)36(25,39-21-11-12-21)40-30(45)26-18-23(49-31-24-14-13-22(48-8)17-20(24)15-16-37-31)19-42(26)32(46)28(34(2,3)4)38-33(47)41-35(5,6)7/h13-17,21,23,25-26,28,39H,9-12,18-19H2,1-8H3,(H,40,45)(H2,38,41,47)/t23-,25?,26+,28-,36+/m1/s1
• InChIKey: CIUQDCGGPXWOEX-XIRHIVEMSA-N
• XLogP: 3.24
• TPSA: 168.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• 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	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1S)-1-(cyclopropylamino)-2,3-dioxo-4-propylcyclobutyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide (CID 87150805) is (2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1S)-1-(cyclopropylamino)-2,3-dioxo-4-propylcyclobutyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1S)-1-(cyclopropylamino)-2,3-dioxo-4-propylcyclobutyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide is CCCC1C(=O)C(=O)[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)NC1CC1.

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

The InChIKey is CIUQDCGGPXWOEX-XIRHIVEMSA-N. The full InChI is InChI=1S/C36H50N6O7/c1-9-10-25-27(43)29(44)36(25,39-21-11-12-21)40-30(45)26-18-23(49-31-24-14-13-22(48-8)17-20(24)15-16-37-31)19-42(26)32(46)28(34(2,3)4)38-33(47)41-35(5,6)7/h13-17,21,23,25-26,28,39H,9-12,18-19H2,1-8H3,(H,40,45)(H2,38,41,47)/t23-,25?,26+,28-,36+/m1/s1.

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

(2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1S)-1-(cyclopropylamino)-2,3-dioxo-4-propylcyclobutyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 678.83 g/mol, XLogP of 3.24, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1S)-1-(cyclopropylamino)-2,3-dioxo-4-propylcyclobutyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 87150805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).