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

C43H44F3N5O7S2 — CID 58359882

About trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[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-methyl-1,3-thiazol-2-yl)methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide (PubChem CID 58359882) has the molecular formula C43H44F3N5O7S2 and a molecular weight of 863.98 g/mol. Its IUPAC name is trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[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-methyl-1,3-thiazol-2-yl)methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 58359882
• Molecular Formula: C43H44F3N5O7S2
• Molecular Weight: 863.98 g/mol
• Exact Mass: 863.26
• IUPAC Name: trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[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)nc3c2oc2ccccc23)CN1C(=O)[C@@H](Cc1nc(C)cs1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C43H44F3N5O7S2/c1-6-25-19-42(25,40(54)50-60(55,56)28-15-16-28)20-32(52)31-17-27(21-51(31)39(53)30(41(3,4)5)18-34-47-23(2)22-59-34)57-38-36-35(29-9-7-8-10-33(29)58-36)48-37(49-38)24-11-13-26(14-12-24)43(44,45)46/h6-14,22,25,27-28,30-31H,1,15-21H2,2-5H3,(H,50,54)/t25-,27-,30-,31+,42-/m1/s1
• InChIKey: XMYPDHQTDNLLST-NFZQLKOPSA-N
• XLogP: 7.84
• TPSA: 161.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.98
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-methyl-1,3-thiazol-2-yl)methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[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-methyl-1,3-thiazol-2-yl)methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide (CID 58359882) is trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[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-methyl-1,3-thiazol-2-yl)methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[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-methyl-1,3-thiazol-2-yl)methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[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)nc3c2oc2ccccc23)CN1C(=O)[C@@H](Cc1nc(C)cs1)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-methyl-1,3-thiazol-2-yl)methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is XMYPDHQTDNLLST-NFZQLKOPSA-N. The full InChI is InChI=1S/C43H44F3N5O7S2/c1-6-25-19-42(25,40(54)50-60(55,56)28-15-16-28)20-32(52)31-17-27(21-51(31)39(53)30(41(3,4)5)18-34-47-23(2)22-59-34)57-38-36-35(29-9-7-8-10-33(29)58-36)48-37(49-38)24-11-13-26(14-12-24)43(44,45)46/h6-14,22,25,27-28,30-31H,1,15-21H2,2-5H3,(H,50,54)/t25-,27-,30-,31+,42-/m1/s1.

What are the key properties of trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[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-methyl-1,3-thiazol-2-yl)methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 863.98 g/mol, XLogP of 7.84, 13 rotatable bonds, 1 hydrogen bond donors, and 11 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-methyl-1,3-thiazol-2-yl)methyl]butanoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 58359882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).