[3-(trifluoromethyl)phenyl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C44H46F3N5O8S — CID 11216717

About [3-(trifluoromethyl)phenyl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

[3-(trifluoromethyl)phenyl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 11216717) has the molecular formula C44H46F3N5O8S and a molecular weight of 861.94 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [3-(trifluoromethyl)phenyl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 11216717
• Molecular Formula: C44H46F3N5O8S
• Molecular Weight: 861.94 g/mol
• Exact Mass: 861.30
• IUPAC Name: [3-(trifluoromethyl)phenyl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3ccccc23)CN1C(=O)[C@@H](NC(=O)Oc1cccc(C(F)(F)F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1(Cc2ccccc2)CC1
• InChI: InChI=1S/C44H46F3N5O8S/c1-5-29-25-43(29,39(55)51-61(57,58)42(19-20-42)24-27-12-7-6-8-13-27)50-36(53)34-23-32(59-37-33-17-10-9-14-28(33)18-21-48-37)26-52(34)38(54)35(41(2,3)4)49-40(56)60-31-16-11-15-30(22-31)44(45,46)47/h5-18,21-22,29,32,34-35H,1,19-20,23-26H2,2-4H3,(H,49,56)(H,50,53)(H,51,55)/t29-,32-,34+,35-,43-/m1/s1
• InChIKey: ILHAGOVWPDALTN-RUQQSYEHSA-N
• XLogP: 6.09
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.94
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of [3-(trifluoromethyl)phenyl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 11216717) is [3-(trifluoromethyl)phenyl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for [3-(trifluoromethyl)phenyl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for [3-(trifluoromethyl)phenyl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3ccccc23)CN1C(=O)[C@@H](NC(=O)Oc1cccc(C(F)(F)F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1(Cc2ccccc2)CC1.

What is the InChIKey of [3-(trifluoromethyl)phenyl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ILHAGOVWPDALTN-RUQQSYEHSA-N. The full InChI is InChI=1S/C44H46F3N5O8S/c1-5-29-25-43(29,39(55)51-61(57,58)42(19-20-42)24-27-12-7-6-8-13-27)50-36(53)34-23-32(59-37-33-17-10-9-14-28(33)18-21-48-37)26-52(34)38(54)35(41(2,3)4)49-40(56)60-31-16-11-15-30(22-31)44(45,46)47/h5-18,21-22,29,32,34-35H,1,19-20,23-26H2,2-4H3,(H,49,56)(H,50,53)(H,51,55)/t29-,32-,34+,35-,43-/m1/s1.

What are the key properties of [3-(trifluoromethyl)phenyl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

[3-(trifluoromethyl)phenyl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 861.94 g/mol, XLogP of 6.09, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(trifluoromethyl)phenyl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 11216717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).