trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-7-(4-fluorophenyl)-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C44H54FN3O8S — CID 58558963

About trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-7-(4-fluorophenyl)-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-7-(4-fluorophenyl)-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 58558963) has the molecular formula C44H54FN3O8S and a molecular weight of 803.99 g/mol. Its IUPAC name is trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-7-(4-fluorophenyl)-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-7-(4-fluorophenyl)-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 58558963
• Molecular Formula: C44H54FN3O8S
• Molecular Weight: 803.99 g/mol
• Exact Mass: 803.36
• IUPAC Name: trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-7-(4-fluorophenyl)-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)CC(C)(C)Cc1ccc(F)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C44H54FN3O8S/c1-8-29-23-44(29,41(52)47-57(53,54)34-14-15-34)25-38(50)37-21-33(56-39-35-16-13-32(55-7)19-28(35)17-18-46-39)26-48(37)40(51)36(42(2,3)4)20-31(49)24-43(5,6)22-27-9-11-30(45)12-10-27/h8-13,16-19,29,33-34,36-37H,1,14-15,20-26H2,2-7H3,(H,47,52)/t29-,33-,36-,37+,44-/m1/s1
• InChIKey: RNQMPIVRIZZDOT-LJARZUJTSA-N
• XLogP: 6.77
• TPSA: 149.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.99
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
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 trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-7-(4-fluorophenyl)-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-7-(4-fluorophenyl)-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 58558963) is trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-7-(4-fluorophenyl)-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-7-(4-fluorophenyl)-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-7-(4-fluorophenyl)-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)CC(C)(C)Cc1ccc(F)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-7-(4-fluorophenyl)-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is RNQMPIVRIZZDOT-LJARZUJTSA-N. The full InChI is InChI=1S/C44H54FN3O8S/c1-8-29-23-44(29,41(52)47-57(53,54)34-14-15-34)25-38(50)37-21-33(56-39-35-16-13-32(55-7)19-28(35)17-18-46-39)26-48(37)40(51)36(42(2,3)4)20-31(49)24-43(5,6)22-27-9-11-30(45)12-10-27/h8-13,16-19,29,33-34,36-37H,1,14-15,20-26H2,2-7H3,(H,47,52)/t29-,33-,36-,37+,44-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-7-(4-fluorophenyl)-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-7-(4-fluorophenyl)-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 803.99 g/mol, XLogP of 6.77, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-tert-butyl-7-(4-fluorophenyl)-6,6-dimethyl-4-oxoheptanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 58558963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).