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

C29H34N6O7S2 — CID 25105835

About (2S,4R)-N-[(1R,2S)-2-ethenyl-1-(sulfamoylcarbamoyl)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-(sulfamoylcarbamoyl)cyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide (PubChem CID 25105835) has the molecular formula C29H34N6O7S2 and a molecular weight of 642.76 g/mol. Its IUPAC name is (2S,4R)-N-[(1R,2S)-2-ethenyl-1-(sulfamoylcarbamoyl)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-(sulfamoylcarbamoyl)cyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide
• PubChem CID: 25105835
• Molecular Formula: C29H34N6O7S2
• Molecular Weight: 642.76 g/mol
• Exact Mass: 642.19
• IUPAC Name: (2S,4R)-N-[(1R,2S)-2-ethenyl-1-(sulfamoylcarbamoyl)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(N)(=O)=O
• InChI: InChI=1S/C29H34N6O7S2/c1-5-16-14-29(16,27(39)34-44(30,40)41)33-24(37)20-13-17(15-35(20)26(38)23(36)28(2,3)4)42-25-22(21-11-8-12-43-21)31-18-9-6-7-10-19(18)32-25/h5-12,16-17,20,23,36H,1,13-15H2,2-4H3,(H,33,37)(H,34,39)(H2,30,40,41)/t16-,17-,20+,23-,29-/m1/s1
• InChIKey: YLQFNHBOKOXMGS-OSXHTNSCSA-N
• XLogP: 1.49
• TPSA: 193.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.76
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-(sulfamoylcarbamoyl)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-(sulfamoylcarbamoyl)cyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide (CID 25105835) is (2S,4R)-N-[(1R,2S)-2-ethenyl-1-(sulfamoylcarbamoyl)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-(sulfamoylcarbamoyl)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-(sulfamoylcarbamoyl)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(N)(=O)=O.

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

The InChIKey is YLQFNHBOKOXMGS-OSXHTNSCSA-N. The full InChI is InChI=1S/C29H34N6O7S2/c1-5-16-14-29(16,27(39)34-44(30,40)41)33-24(37)20-13-17(15-35(20)26(38)23(36)28(2,3)4)42-25-22(21-11-8-12-43-21)31-18-9-6-7-10-19(18)32-25/h5-12,16-17,20,23,36H,1,13-15H2,2-4H3,(H,33,37)(H,34,39)(H2,30,40,41)/t16-,17-,20+,23-,29-/m1/s1.

What are the key properties of (2S,4R)-N-[(1R,2S)-2-ethenyl-1-(sulfamoylcarbamoyl)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-(sulfamoylcarbamoyl)cyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 642.76 g/mol, XLogP of 1.49, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1R,2S)-2-ethenyl-1-(sulfamoylcarbamoyl)cyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 25105835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).