(3S)-3-amino-N,4-dicyclopropyl-2-hydroxybutanamide;(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoic acid;(2S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;(2S)-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C107H154N16O25 — CID 160888226

About (3S)-3-amino-N,4-dicyclopropyl-2-hydroxybutanamide;(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoic acid;(2S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;(2S)-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(3S)-3-amino-N,4-dicyclopropyl-2-hydroxybutanamide;(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoic acid;(2S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;(2S)-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 160888226) has the molecular formula C107H154N16O25 and a molecular weight of 2064.50 g/mol. Its IUPAC name is (3S)-3-amino-N,4-dicyclopropyl-2-hydroxybutanamide;(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoic acid;(2S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;(2S)-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-3-amino-N,4-dicyclopropyl-2-hydroxybutanamide;(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoic acid;(2S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;(2S)-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 160888226
• Molecular Formula: C107H154N16O25
• Molecular Weight: 2064.50 g/mol
• Exact Mass: 2063.13
• IUPAC Name: (3S)-3-amino-N,4-dicyclopropyl-2-hydroxybutanamide;(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoic acid;(2S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;(2S)-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)NC(=O)N[C@H](C(=O)O)C(C)(C)C.COc1ccc2c(OC3C[C@@H](C(=O)N[C@@H](CC4CC4)C(=O)C(=O)NC4CC4)N(C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C3)nccc2c1.COc1ccc2c(OC3C[C@@H](C(=O)N[C@@H](CC4CC4)C(O)C(=O)NC4CC4)N(C(=O)OC(C)(C)C)C3)nccc2c1.COc1ccc2c(OC3C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C3)nccc2c1.N[C@@H](CC1CC1)C(O)C(=O)NC1CC1
• InChI: InChI=1S/C36H50N6O7.C30H40N4O7.C20H24N2O6.C11H22N2O3.C10H18N2O2/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;1-30(2,3)41-29(38)34-16-21(40-28-22-10-9-20(39-4)14-18(22)11-12-31-28)15-24(34)26(36)33-23(13-17-5-6-17)25(35)27(37)32-19-7-8-19;1-20(2,3)28-19(25)22-11-14(10-16(22)18(23)24)27-17-15-6-5-13(26-4)9-12(15)7-8-21-17;1-10(2,3)7(8(14)15)12-9(16)13-11(4,5)6;11-8(5-6-1-2-6)9(13)10(14)12-7-3-4-7/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);9-12,14,17,19,21,23-25,35H,5-8,13,15-16H2,1-4H3,(H,32,37)(H,33,36);5-9,14,16H,10-11H2,1-4H3,(H,23,24);7H,1-6H3,(H,14,15)(H2,12,13,16);6-9,13H,1-5,11H2,(H,12,14)/t24?,26-,27-,29+;21?,23-,24-,25?;14?,16-;7-;8-,9?/m00010/s1
• InChIKey: SNXOQNVPALOQQC-DGYMTJJDSA-N
• XLogP: 10.58
• TPSA: 559.35 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 27
• Rotatable Bonds: 33
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2064.50
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-N,4-dicyclopropyl-2-hydroxybutanamide;(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoic acid;(2S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;(2S)-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (3S)-3-amino-N,4-dicyclopropyl-2-hydroxybutanamide;(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoic acid;(2S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;(2S)-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 160888226) is (3S)-3-amino-N,4-dicyclopropyl-2-hydroxybutanamide;(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoic acid;(2S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;(2S)-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (3S)-3-amino-N,4-dicyclopropyl-2-hydroxybutanamide;(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoic acid;(2S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;(2S)-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (3S)-3-amino-N,4-dicyclopropyl-2-hydroxybutanamide;(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoic acid;(2S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;(2S)-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)NC(=O)N[C@H](C(=O)O)C(C)(C)C.COc1ccc2c(OC3C[C@@H](C(=O)N[C@@H](CC4CC4)C(=O)C(=O)NC4CC4)N(C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C3)nccc2c1.COc1ccc2c(OC3C[C@@H](C(=O)N[C@@H](CC4CC4)C(O)C(=O)NC4CC4)N(C(=O)OC(C)(C)C)C3)nccc2c1.COc1ccc2c(OC3C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C3)nccc2c1.N[C@@H](CC1CC1)C(O)C(=O)NC1CC1.

What is the InChIKey of (3S)-3-amino-N,4-dicyclopropyl-2-hydroxybutanamide;(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoic acid;(2S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;(2S)-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is SNXOQNVPALOQQC-DGYMTJJDSA-N. The full InChI is InChI=1S/C36H50N6O7.C30H40N4O7.C20H24N2O6.C11H22N2O3.C10H18N2O2/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;1-30(2,3)41-29(38)34-16-21(40-28-22-10-9-20(39-4)14-18(22)11-12-31-28)15-24(34)26(36)33-23(13-17-5-6-17)25(35)27(37)32-19-7-8-19;1-20(2,3)28-19(25)22-11-14(10-16(22)18(23)24)27-17-15-6-5-13(26-4)9-12(15)7-8-21-17;1-10(2,3)7(8(14)15)12-9(16)13-11(4,5)6;11-8(5-6-1-2-6)9(13)10(14)12-7-3-4-7/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);9-12,14,17,19,21,23-25,35H,5-8,13,15-16H2,1-4H3,(H,32,37)(H,33,36);5-9,14,16H,10-11H2,1-4H3,(H,23,24);7H,1-6H3,(H,14,15)(H2,12,13,16);6-9,13H,1-5,11H2,(H,12,14)/t24?,26-,27-,29+;21?,23-,24-,25?;14?,16-;7-;8-,9?/m00010/s1.

What are the key properties of (3S)-3-amino-N,4-dicyclopropyl-2-hydroxybutanamide;(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoic acid;(2S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;(2S)-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

(3S)-3-amino-N,4-dicyclopropyl-2-hydroxybutanamide;(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoic acid;(2S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;(2S)-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 2064.50 g/mol, XLogP of 10.58, 33 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-N,4-dicyclopropyl-2-hydroxybutanamide;(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoic acid;(2S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;(2S)-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 160888226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).