trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide

C46H44F6N4O6S2 — CID 58359764

About trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide

trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide (PubChem CID 58359764) has the molecular formula C46H44F6N4O6S2 and a molecular weight of 927.00 g/mol. Its IUPAC name is trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 58359764
• Molecular Formula: C46H44F6N4O6S2
• Molecular Weight: 927.00 g/mol
• Exact Mass: 926.26
• IUPAC Name: trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-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)nc3c2sc2ccccc23)CN1C(=O)C(Cc1ccc(C(F)(F)F)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C46H44F6N4O6S2/c1-5-27-22-44(27,42(59)55-64(60,61)31-18-19-31)23-35(57)34-21-30(24-56(34)41(58)33(43(2,3)4)20-25-10-14-28(15-11-25)45(47,48)49)62-40-38-37(32-8-6-7-9-36(32)63-38)53-39(54-40)26-12-16-29(17-13-26)46(50,51)52/h5-17,27,30-31,33-34H,1,18-24H2,2-4H3,(H,55,59)/t27-,30-,33?,34+,44-/m1/s1
• InChIKey: UXDPBEWVNZUDRO-UHDJVILOSA-N
• XLogP: 9.56
• TPSA: 135.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.00
LogP ≤ 5	9.56
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)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide (CID 58359764) is trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-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)nc3c2sc2ccccc23)CN1C(=O)C(Cc1ccc(C(F)(F)F)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is UXDPBEWVNZUDRO-UHDJVILOSA-N. The full InChI is InChI=1S/C46H44F6N4O6S2/c1-5-27-22-44(27,42(59)55-64(60,61)31-18-19-31)23-35(57)34-21-30(24-56(34)41(58)33(43(2,3)4)20-25-10-14-28(15-11-25)45(47,48)49)62-40-38-37(32-8-6-7-9-36(32)63-38)53-39(54-40)26-12-16-29(17-13-26)46(50,51)52/h5-17,27,30-31,33-34H,1,18-24H2,2-4H3,(H,55,59)/t27-,30-,33?,34+,44-/m1/s1.

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

trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 927.00 g/mol, XLogP of 9.56, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 58359764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).