trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[5-(trifluoromethyl)isoquinolin-1-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate

C36H43F3N2O7 — CID 160561339

About trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[5-(trifluoromethyl)isoquinolin-1-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate

trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[5-(trifluoromethyl)isoquinolin-1-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 160561339) has the molecular formula C36H43F3N2O7 and a molecular weight of 672.74 g/mol. Its IUPAC name is trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[5-(trifluoromethyl)isoquinolin-1-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[5-(trifluoromethyl)isoquinolin-1-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
• PubChem CID: 160561339
• Molecular Formula: C36H43F3N2O7
• Molecular Weight: 672.74 g/mol
• Exact Mass: 672.30
• IUPAC Name: trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[5-(trifluoromethyl)isoquinolin-1-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3c(C(F)(F)F)cccc23)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(=O)OC
• InChI: InChI=1S/C36H43F3N2O7/c1-6-21-18-35(21,33(45)46-5)19-29(42)28-16-23(48-31-25-12-9-13-26(36(37,38)39)24(25)14-15-40-31)20-41(28)32(44)27(34(2,3)4)17-30(43)47-22-10-7-8-11-22/h6,9,12-15,21-23,27-28H,1,7-8,10-11,16-20H2,2-5H3/t21-,23-,27-,28+,35-/m1/s1
• InChIKey: OMWQKCHRZXCEOT-VBYMDMHWSA-N
• XLogP: 6.46
• TPSA: 112.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.74
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[5-(trifluoromethyl)isoquinolin-1-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?

The IUPAC name of trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[5-(trifluoromethyl)isoquinolin-1-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate (CID 160561339) is trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[5-(trifluoromethyl)isoquinolin-1-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate.

What is the SMILES notation for trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[5-(trifluoromethyl)isoquinolin-1-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?

The canonical SMILES for trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[5-(trifluoromethyl)isoquinolin-1-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3c(C(F)(F)F)cccc23)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(=O)OC.

What is the InChIKey of trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[5-(trifluoromethyl)isoquinolin-1-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?

The InChIKey is OMWQKCHRZXCEOT-VBYMDMHWSA-N. The full InChI is InChI=1S/C36H43F3N2O7/c1-6-21-18-35(21,33(45)46-5)19-29(42)28-16-23(48-31-25-12-9-13-26(36(37,38)39)24(25)14-15-40-31)20-41(28)32(44)27(34(2,3)4)17-30(43)47-22-10-7-8-11-22/h6,9,12-15,21-23,27-28H,1,7-8,10-11,16-20H2,2-5H3/t21-,23-,27-,28+,35-/m1/s1.

What are the key properties of trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[5-(trifluoromethyl)isoquinolin-1-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate?

trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[5-(trifluoromethyl)isoquinolin-1-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 672.74 g/mol, XLogP of 6.46, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[5-(trifluoromethyl)isoquinolin-1-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 160561339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).