tert-butyl (3S)-4,4-dimethyl-3-[(2S,4R)-2-[2-[(1R,2R)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2-propylcyclopropyl]acetyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]pentanoate;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid;(1-methylcyclopropyl) sulfamate;trans-methyl (1R,2R)-1-amino-2-propylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-propylcyclopropane-1-carboxylate

C114H165N9O27S2 — CID 159154397

About tert-butyl (3S)-4,4-dimethyl-3-[(2S,4R)-2-[2-[(1R,2R)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2-propylcyclopropyl]acetyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]pentanoate;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid;(1-methylcyclopropyl) sulfamate;trans-methyl (1R,2R)-1-amino-2-propylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-propylcyclopropane-1-carboxylate

tert-butyl (3S)-4,4-dimethyl-3-[(2S,4R)-2-[2-[(1R,2R)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2-propylcyclopropyl]acetyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]pentanoate;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid;(1-methylcyclopropyl) sulfamate;trans-methyl (1R,2R)-1-amino-2-propylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-propylcyclopropane-1-carboxylate (PubChem CID 159154397) has the molecular formula C114H165N9O27S2 and a molecular weight of 2157.74 g/mol. Its IUPAC name is tert-butyl (3S)-4,4-dimethyl-3-[(2S,4R)-2-[2-[(1R,2R)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2-propylcyclopropyl]acetyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]pentanoate;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid;(1-methylcyclopropyl) sulfamate;trans-methyl (1R,2R)-1-amino-2-propylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-propylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4,4-dimethyl-3-[(2S,4R)-2-[2-[(1R,2R)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2-propylcyclopropyl]acetyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]pentanoate;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid;(1-methylcyclopropyl) sulfamate;trans-methyl (1R,2R)-1-amino-2-propylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-propylcyclopropane-1-carboxylate
• PubChem CID: 159154397
• Molecular Formula: C114H165N9O27S2
• Molecular Weight: 2157.74 g/mol
• Exact Mass: 2156.13
• IUPAC Name: tert-butyl (3S)-4,4-dimethyl-3-[(2S,4R)-2-[2-[(1R,2R)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2-propylcyclopropyl]acetyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]pentanoate;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid;(1-methylcyclopropyl) sulfamate;trans-methyl (1R,2R)-1-amino-2-propylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-propylcyclopropane-1-carboxylate
• SMILES: CC1(OS(N)(=O)=O)CC1.CCC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(C)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.CCC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(C)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OC.CCC[C@@H]1C[C@]1(N)C(=O)OC.Cc1ccc2c(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C3)nccc2c1
• InChI: InChI=1S/C39H55N3O9S.C36H50N2O7.C27H36N2O6.C8H15NO2.C4H9NO3S/c1-10-11-26-21-39(26,35(46)41-52(47,48)51-38(9)15-16-38)22-31(43)30-19-27(49-33-28-13-12-24(2)18-25(28)14-17-40-33)23-42(30)34(45)29(36(3,4)5)20-32(44)50-37(6,7)8;1-10-11-24-19-36(24,33(42)43-9)20-29(39)28-17-25(44-31-26-13-12-22(2)16-23(26)14-15-37-31)21-38(28)32(41)27(34(3,4)5)18-30(40)45-35(6,7)8;1-16-8-9-19-17(12-16)10-11-28-23(19)34-18-13-21(25(32)33)29(15-18)24(31)20(26(2,3)4)14-22(30)35-27(5,6)7;1-3-4-6-5-8(6,9)7(10)11-2;1-4(2-3-4)8-9(5,6)7/h12-14,17-18,26-27,29-30H,10-11,15-16,19-23H2,1-9H3,(H,41,46);12-16,24-25,27-28H,10-11,17-21H2,1-9H3;8-12,18,20-21H,13-15H2,1-7H3,(H,32,33);6H,3-5,9H2,1-2H3;2-3H2,1H3,(H2,5,6,7)/t26-,27-,29-,30+,39-;24-,25-,27-,28+,36-;18-,20-,21+;6-,8-;/m1111./s1
• InChIKey: KJSAECCAMWBCRE-PLAKVDMJSA-N
• XLogP: 17.01
• TPSA: 498.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 36
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2157.74
LogP ≤ 5	17.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4,4-dimethyl-3-[(2S,4R)-2-[2-[(1R,2R)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2-propylcyclopropyl]acetyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]pentanoate;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid;(1-methylcyclopropyl) sulfamate;trans-methyl (1R,2R)-1-amino-2-propylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-propylcyclopropane-1-carboxylate?

The IUPAC name of tert-butyl (3S)-4,4-dimethyl-3-[(2S,4R)-2-[2-[(1R,2R)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2-propylcyclopropyl]acetyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]pentanoate;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid;(1-methylcyclopropyl) sulfamate;trans-methyl (1R,2R)-1-amino-2-propylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-propylcyclopropane-1-carboxylate (CID 159154397) is tert-butyl (3S)-4,4-dimethyl-3-[(2S,4R)-2-[2-[(1R,2R)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2-propylcyclopropyl]acetyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]pentanoate;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid;(1-methylcyclopropyl) sulfamate;trans-methyl (1R,2R)-1-amino-2-propylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-propylcyclopropane-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-4,4-dimethyl-3-[(2S,4R)-2-[2-[(1R,2R)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2-propylcyclopropyl]acetyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]pentanoate;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid;(1-methylcyclopropyl) sulfamate;trans-methyl (1R,2R)-1-amino-2-propylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-propylcyclopropane-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-4,4-dimethyl-3-[(2S,4R)-2-[2-[(1R,2R)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2-propylcyclopropyl]acetyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]pentanoate;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid;(1-methylcyclopropyl) sulfamate;trans-methyl (1R,2R)-1-amino-2-propylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-propylcyclopropane-1-carboxylate is CC1(OS(N)(=O)=O)CC1.CCC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(C)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.CCC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(C)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OC.CCC[C@@H]1C[C@]1(N)C(=O)OC.Cc1ccc2c(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C3)nccc2c1.

What is the InChIKey of tert-butyl (3S)-4,4-dimethyl-3-[(2S,4R)-2-[2-[(1R,2R)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2-propylcyclopropyl]acetyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]pentanoate;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid;(1-methylcyclopropyl) sulfamate;trans-methyl (1R,2R)-1-amino-2-propylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-propylcyclopropane-1-carboxylate?

The InChIKey is KJSAECCAMWBCRE-PLAKVDMJSA-N. The full InChI is InChI=1S/C39H55N3O9S.C36H50N2O7.C27H36N2O6.C8H15NO2.C4H9NO3S/c1-10-11-26-21-39(26,35(46)41-52(47,48)51-38(9)15-16-38)22-31(43)30-19-27(49-33-28-13-12-24(2)18-25(28)14-17-40-33)23-42(30)34(45)29(36(3,4)5)20-32(44)50-37(6,7)8;1-10-11-24-19-36(24,33(42)43-9)20-29(39)28-17-25(44-31-26-13-12-22(2)16-23(26)14-15-37-31)21-38(28)32(41)27(34(3,4)5)18-30(40)45-35(6,7)8;1-16-8-9-19-17(12-16)10-11-28-23(19)34-18-13-21(25(32)33)29(15-18)24(31)20(26(2,3)4)14-22(30)35-27(5,6)7;1-3-4-6-5-8(6,9)7(10)11-2;1-4(2-3-4)8-9(5,6)7/h12-14,17-18,26-27,29-30H,10-11,15-16,19-23H2,1-9H3,(H,41,46);12-16,24-25,27-28H,10-11,17-21H2,1-9H3;8-12,18,20-21H,13-15H2,1-7H3,(H,32,33);6H,3-5,9H2,1-2H3;2-3H2,1H3,(H2,5,6,7)/t26-,27-,29-,30+,39-;24-,25-,27-,28+,36-;18-,20-,21+;6-,8-;/m1111./s1.

What are the key properties of tert-butyl (3S)-4,4-dimethyl-3-[(2S,4R)-2-[2-[(1R,2R)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2-propylcyclopropyl]acetyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]pentanoate;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid;(1-methylcyclopropyl) sulfamate;trans-methyl (1R,2R)-1-amino-2-propylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-propylcyclopropane-1-carboxylate?

tert-butyl (3S)-4,4-dimethyl-3-[(2S,4R)-2-[2-[(1R,2R)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2-propylcyclopropyl]acetyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]pentanoate;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid;(1-methylcyclopropyl) sulfamate;trans-methyl (1R,2R)-1-amino-2-propylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-propylcyclopropane-1-carboxylate has a molecular weight of 2157.74 g/mol, XLogP of 17.01, 36 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4,4-dimethyl-3-[(2S,4R)-2-[2-[(1R,2R)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]-2-propylcyclopropyl]acetyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]pentanoate;(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid;(1-methylcyclopropyl) sulfamate;trans-methyl (1R,2R)-1-amino-2-propylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(6-methylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-propylcyclopropane-1-carboxylate is sourced from PubChem (CID 159154397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).