trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C38H40F3N5O7S — CID 58359752

About trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 58359752) has the molecular formula C38H40F3N5O7S and a molecular weight of 767.83 g/mol. Its IUPAC name is trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 58359752
• Molecular Formula: C38H40F3N5O7S
• Molecular Weight: 767.83 g/mol
• Exact Mass: 767.26
• IUPAC Name: trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-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](Oc2nc(-c3ccc(C(F)(F)F)cc3)nc3c2oc2ccccc23)CN1C(=O)[C@@H](N)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C38H40F3N5O7S/c1-5-21-17-37(21,35(49)45-54(50,51)24-14-15-24)18-27(47)26-16-23(19-46(26)34(48)31(42)36(2,3)4)52-33-30-29(25-8-6-7-9-28(25)53-30)43-32(44-33)20-10-12-22(13-11-20)38(39,40)41/h5-13,21,23-24,26,31H,1,14-19,42H2,2-4H3,(H,45,49)/t21-,23-,26+,31-,37-/m1/s1
• InChIKey: QOTKQKPUNZQPAR-CSGIZIPTSA-N
• XLogP: 5.54
• TPSA: 174.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.83
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-amino-3,3-dimethylbutanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 58359752) is trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-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-amino-3,3-dimethylbutanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-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](Oc2nc(-c3ccc(C(F)(F)F)cc3)nc3c2oc2ccccc23)CN1C(=O)[C@@H](N)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-amino-3,3-dimethylbutanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is QOTKQKPUNZQPAR-CSGIZIPTSA-N. The full InChI is InChI=1S/C38H40F3N5O7S/c1-5-21-17-37(21,35(49)45-54(50,51)24-14-15-24)18-27(47)26-16-23(19-46(26)34(48)31(42)36(2,3)4)52-33-30-29(25-8-6-7-9-28(25)53-30)43-32(44-33)20-10-12-22(13-11-20)38(39,40)41/h5-13,21,23-24,26,31H,1,14-19,42H2,2-4H3,(H,45,49)/t21-,23-,26+,31-,37-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 767.83 g/mol, XLogP of 5.54, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 58359752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).