methyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-ethyl-1,3-thiazole-5-carboxylate

C44H46F3N7O9S2 — CID 88928539

About methyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-ethyl-1,3-thiazole-5-carboxylate

methyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-ethyl-1,3-thiazole-5-carboxylate (PubChem CID 88928539) has the molecular formula C44H46F3N7O9S2 and a molecular weight of 938.02 g/mol. Its IUPAC name is methyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-ethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-ethyl-1,3-thiazole-5-carboxylate
• PubChem CID: 88928539
• Molecular Formula: C44H46F3N7O9S2
• Molecular Weight: 938.02 g/mol
• Exact Mass: 937.28
• IUPAC Name: methyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-ethyl-1,3-thiazole-5-carboxylate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(C(F)(F)F)cc3)nc3c2oc2ccccc23)CN1C(=O)[C@@H](Nc1nc(CC)c(C(=O)OC)s1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C44H46F3N7O9S2/c1-7-23-20-43(23,40(58)53-65(59,60)26-17-18-26)52-36(55)29-19-25(21-54(29)38(56)34(42(3,4)5)50-41-48-28(8-2)33(64-41)39(57)61-6)62-37-32-31(27-11-9-10-12-30(27)63-32)49-35(51-37)22-13-15-24(16-14-22)44(45,46)47/h7,9-16,23,25-26,29,34H,1,8,17-21H2,2-6H3,(H,48,50)(H,52,55)(H,53,58)/t23-,25-,29+,34-,43-/m1/s1
• InChIKey: MLNLPBYOQHAWCK-HGMXQSTPSA-N
• XLogP: 6.41
• TPSA: 212.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.02
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-ethyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-ethyl-1,3-thiazole-5-carboxylate (CID 88928539) is methyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-ethyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-ethyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-ethyl-1,3-thiazole-5-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(C(F)(F)F)cc3)nc3c2oc2ccccc23)CN1C(=O)[C@@H](Nc1nc(CC)c(C(=O)OC)s1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of methyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-ethyl-1,3-thiazole-5-carboxylate?

The InChIKey is MLNLPBYOQHAWCK-HGMXQSTPSA-N. The full InChI is InChI=1S/C44H46F3N7O9S2/c1-7-23-20-43(23,40(58)53-65(59,60)26-17-18-26)52-36(55)29-19-25(21-54(29)38(56)34(42(3,4)5)50-41-48-28(8-2)33(64-41)39(57)61-6)62-37-32-31(27-11-9-10-12-30(27)63-32)49-35(51-37)22-13-15-24(16-14-22)44(45,46)47/h7,9-16,23,25-26,29,34H,1,8,17-21H2,2-6H3,(H,48,50)(H,52,55)(H,53,58)/t23-,25-,29+,34-,43-/m1/s1.

What are the key properties of methyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-ethyl-1,3-thiazole-5-carboxylate?

methyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-ethyl-1,3-thiazole-5-carboxylate has a molecular weight of 938.02 g/mol, XLogP of 6.41, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-ethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 88928539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).