methyl (2S,4R)-1-[(2S)-2-[[(1S,2R,3R)-2-but-3-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate

C34H42F2N4O6 — CID 129014229

About methyl (2S,4R)-1-[(2S)-2-[[(1S,2R,3R)-2-but-3-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-[(2S)-2-[[(1S,2R,3R)-2-but-3-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate (PubChem CID 129014229) has the molecular formula C34H42F2N4O6 and a molecular weight of 640.73 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(2S)-2-[[(1S,2R,3R)-2-but-3-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4R)-1-[(2S)-2-[[(1S,2R,3R)-2-but-3-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate
• PubChem CID: 129014229
• Molecular Formula: C34H42F2N4O6
• Molecular Weight: 640.73 g/mol
• Exact Mass: 640.31
• IUPAC Name: methyl (2S,4R)-1-[(2S)-2-[[(1S,2R,3R)-2-but-3-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate
• SMILES: C=CCC[C@H]1[C@H](OC(=O)N[C@H](C(=O)N2C[C@H](Oc3nc4ccccc4nc3C(F)(F)C=C)C[C@H]2C(=O)OC)C(C)(C)C)CC2C[C@@H]21
• InChI: InChI=1S/C34H42F2N4O6/c1-7-9-12-21-22-15-19(22)16-26(21)46-32(43)39-28(33(3,4)5)30(41)40-18-20(17-25(40)31(42)44-6)45-29-27(34(35,36)8-2)37-23-13-10-11-14-24(23)38-29/h7-8,10-11,13-14,19-22,25-26,28H,1-2,9,12,15-18H2,3-6H3,(H,39,43)/t19?,20-,21-,22+,25+,26-,28-/m1/s1
• InChIKey: CUNUDESUWWNNJL-CLKYSEDDSA-N
• XLogP: 5.56
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.73
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(2S)-2-[[(1S,2R,3R)-2-but-3-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S,4R)-1-[(2S)-2-[[(1S,2R,3R)-2-but-3-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate (CID 129014229) is methyl (2S,4R)-1-[(2S)-2-[[(1S,2R,3R)-2-but-3-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S,4R)-1-[(2S)-2-[[(1S,2R,3R)-2-but-3-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S,4R)-1-[(2S)-2-[[(1S,2R,3R)-2-but-3-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate is C=CCC[C@H]1[C@H](OC(=O)N[C@H](C(=O)N2C[C@H](Oc3nc4ccccc4nc3C(F)(F)C=C)C[C@H]2C(=O)OC)C(C)(C)C)CC2C[C@@H]21.

What is the InChIKey of methyl (2S,4R)-1-[(2S)-2-[[(1S,2R,3R)-2-but-3-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate?

The InChIKey is CUNUDESUWWNNJL-CLKYSEDDSA-N. The full InChI is InChI=1S/C34H42F2N4O6/c1-7-9-12-21-22-15-19(22)16-26(21)46-32(43)39-28(33(3,4)5)30(41)40-18-20(17-25(40)31(42)44-6)45-29-27(34(35,36)8-2)37-23-13-10-11-14-24(23)38-29/h7-8,10-11,13-14,19-22,25-26,28H,1-2,9,12,15-18H2,3-6H3,(H,39,43)/t19?,20-,21-,22+,25+,26-,28-/m1/s1.

What are the key properties of methyl (2S,4R)-1-[(2S)-2-[[(1S,2R,3R)-2-but-3-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate?

methyl (2S,4R)-1-[(2S)-2-[[(1S,2R,3R)-2-but-3-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate has a molecular weight of 640.73 g/mol, XLogP of 5.56, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R)-1-[(2S)-2-[[(1S,2R,3R)-2-but-3-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxypyrrolidine-2-carboxylate is sourced from PubChem (CID 129014229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).