(2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylimidazol-4-yl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide

C33H37N7O7S2 — CID 25105814

About (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylimidazol-4-yl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide

(2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylimidazol-4-yl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide (PubChem CID 25105814) has the molecular formula C33H37N7O7S2 and a molecular weight of 707.84 g/mol. Its IUPAC name is (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylimidazol-4-yl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylimidazol-4-yl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide
• PubChem CID: 25105814
• Molecular Formula: C33H37N7O7S2
• Molecular Weight: 707.84 g/mol
• Exact Mass: 707.22
• IUPAC Name: (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylimidazol-4-yl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3nc2-c2cccs2)CN1C(=O)[C@@H](O)C(C)(C)C)C(=O)NS(=O)(=O)c1cn(C)cn1
• InChI: InChI=1S/C33H37N7O7S2/c1-6-19-15-33(19,31(44)38-49(45,46)25-17-39(5)18-34-25)37-28(42)23-14-20(16-40(23)30(43)27(41)32(2,3)4)47-29-26(24-12-9-13-48-24)35-21-10-7-8-11-22(21)36-29/h6-13,17-20,23,27,41H,1,14-16H2,2-5H3,(H,37,42)(H,38,44)/t19-,20-,23+,27-,33-/m1/s1
• InChIKey: FKTBJSFOCSRELN-XUHROZKGSA-N
• XLogP: 2.41
• TPSA: 185.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.84
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylimidazol-4-yl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylimidazol-4-yl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide (CID 25105814) is (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylimidazol-4-yl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylimidazol-4-yl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylimidazol-4-yl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3nc2-c2cccs2)CN1C(=O)[C@@H](O)C(C)(C)C)C(=O)NS(=O)(=O)c1cn(C)cn1.

What is the InChIKey of (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylimidazol-4-yl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide?

The InChIKey is FKTBJSFOCSRELN-XUHROZKGSA-N. The full InChI is InChI=1S/C33H37N7O7S2/c1-6-19-15-33(19,31(44)38-49(45,46)25-17-39(5)18-34-25)37-28(42)23-14-20(16-40(23)30(43)27(41)32(2,3)4)47-29-26(24-12-9-13-48-24)35-21-10-7-8-11-22(21)36-29/h6-13,17-20,23,27,41H,1,14-16H2,2-5H3,(H,37,42)(H,38,44)/t19-,20-,23+,27-,33-/m1/s1.

What are the key properties of (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylimidazol-4-yl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide?

(2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylimidazol-4-yl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 707.84 g/mol, XLogP of 2.41, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylimidazol-4-yl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 25105814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).