(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[1-propan-2-yl-4-(4-propan-2-yl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxypyrrolidine-2-carboxamide

C44H54F3N7O6S2 — CID 56959114

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[1-propan-2-yl-4-(4-propan-2-yl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[1-propan-2-yl-4-(4-propan-2-yl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxypyrrolidine-2-carboxamide (PubChem CID 56959114) has the molecular formula C44H54F3N7O6S2 and a molecular weight of 898.09 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[1-propan-2-yl-4-(4-propan-2-yl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[1-propan-2-yl-4-(4-propan-2-yl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxypyrrolidine-2-carboxamide
• PubChem CID: 56959114
• Molecular Formula: C44H54F3N7O6S2
• Molecular Weight: 898.09 g/mol
• Exact Mass: 897.35
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[1-propan-2-yl-4-(4-propan-2-yl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxypyrrolidine-2-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc3c(-c4nc(C(C)C)cs4)cccc3n2C(C)C)CN1C(=O)[C@@H](Nc1cccc(C(F)(F)F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1
• InChI: InChI=1S/C44H54F3N7O6S2/c1-10-26-21-43(26,39(57)52-62(58,59)42(9)17-18-42)51-36(55)33-20-29(22-53(33)38(56)35(41(6,7)8)48-28-14-11-13-27(19-28)44(45,46)47)60-40-50-34-30(37-49-31(23-61-37)24(2)3)15-12-16-32(34)54(40)25(4)5/h10-16,19,23-26,29,33,35,48H,1,17-18,20-22H2,2-9H3,(H,51,55)(H,52,57)/t26-,29-,33+,35-,43-/m1/s1
• InChIKey: FKYSVVPTBHKBNU-CTKJSCLESA-N
• XLogP: 7.82
• TPSA: 164.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.09
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	3
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 (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[1-propan-2-yl-4-(4-propan-2-yl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[1-propan-2-yl-4-(4-propan-2-yl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxypyrrolidine-2-carboxamide (CID 56959114) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[1-propan-2-yl-4-(4-propan-2-yl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[1-propan-2-yl-4-(4-propan-2-yl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[1-propan-2-yl-4-(4-propan-2-yl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxypyrrolidine-2-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc3c(-c4nc(C(C)C)cs4)cccc3n2C(C)C)CN1C(=O)[C@@H](Nc1cccc(C(F)(F)F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1.

What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[1-propan-2-yl-4-(4-propan-2-yl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxypyrrolidine-2-carboxamide?

The InChIKey is FKYSVVPTBHKBNU-CTKJSCLESA-N. The full InChI is InChI=1S/C44H54F3N7O6S2/c1-10-26-21-43(26,39(57)52-62(58,59)42(9)17-18-42)51-36(55)33-20-29(22-53(33)38(56)35(41(6,7)8)48-28-14-11-13-27(19-28)44(45,46)47)60-40-50-34-30(37-49-31(23-61-37)24(2)3)15-12-16-32(34)54(40)25(4)5/h10-16,19,23-26,29,33,35,48H,1,17-18,20-22H2,2-9H3,(H,51,55)(H,52,57)/t26-,29-,33+,35-,43-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[1-propan-2-yl-4-(4-propan-2-yl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[1-propan-2-yl-4-(4-propan-2-yl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxypyrrolidine-2-carboxamide has a molecular weight of 898.09 g/mol, XLogP of 7.82, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[1-propan-2-yl-4-(4-propan-2-yl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 56959114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).