[(1R,2R)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[2-[(2S,3R)-2-[[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-ethylpyrrolidin-1-yl]-2-oxoethyl]carbamate

C36H46F4N6O9S — CID 144678772

About [(1R,2R)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[2-[(2S,3R)-2-[[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-ethylpyrrolidin-1-yl]-2-oxoethyl]carbamate

[(1R,2R)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[2-[(2S,3R)-2-[[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-ethylpyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 144678772) has the molecular formula C36H46F4N6O9S and a molecular weight of 814.86 g/mol. Its IUPAC name is [(1R,2R)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[2-[(2S,3R)-2-[[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-ethylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: [(1R,2R)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[2-[(2S,3R)-2-[[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-ethylpyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 144678772
• Molecular Formula: C36H46F4N6O9S
• Molecular Weight: 814.86 g/mol
• Exact Mass: 814.30
• IUPAC Name: [(1R,2R)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[2-[(2S,3R)-2-[[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-ethylpyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: CC[C@@H]1CCN(C(=O)CNC(=O)O[C@@H]2C[C@H]2CCCCC(F)(F)c2nc3ccc(OC)cc3[nH]c2=O)[C@@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(F)F
• InChI: InChI=1S/C36H46F4N6O9S/c1-4-19-10-14-46(27(19)30(48)44-35(17-22(35)29(37)38)32(50)45-56(52,53)34(2)12-13-34)26(47)18-41-33(51)55-25-15-20(25)7-5-6-11-36(39,40)28-31(49)43-24-16-21(54-3)8-9-23(24)42-28/h8-9,16,19-20,22,25,27,29H,4-7,10-15,17-18H2,1-3H3,(H,41,51)(H,43,49)(H,44,48)(H,45,50)/t19-,20-,22+,25-,27+,35-/m1/s1
• InChIKey: DOVZDQPKKMPHRT-QFSLTEFKSA-N
• XLogP: 3.46
• TPSA: 205.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	814.86
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[2-[(2S,3R)-2-[[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-ethylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of [(1R,2R)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[2-[(2S,3R)-2-[[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-ethylpyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 144678772) is [(1R,2R)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[2-[(2S,3R)-2-[[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-ethylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for [(1R,2R)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[2-[(2S,3R)-2-[[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-ethylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for [(1R,2R)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[2-[(2S,3R)-2-[[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-ethylpyrrolidin-1-yl]-2-oxoethyl]carbamate is CC[C@@H]1CCN(C(=O)CNC(=O)O[C@@H]2C[C@H]2CCCCC(F)(F)c2nc3ccc(OC)cc3[nH]c2=O)[C@@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(F)F.

What is the InChIKey of [(1R,2R)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[2-[(2S,3R)-2-[[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-ethylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is DOVZDQPKKMPHRT-QFSLTEFKSA-N. The full InChI is InChI=1S/C36H46F4N6O9S/c1-4-19-10-14-46(27(19)30(48)44-35(17-22(35)29(37)38)32(50)45-56(52,53)34(2)12-13-34)26(47)18-41-33(51)55-25-15-20(25)7-5-6-11-36(39,40)28-31(49)43-24-16-21(54-3)8-9-23(24)42-28/h8-9,16,19-20,22,25,27,29H,4-7,10-15,17-18H2,1-3H3,(H,41,51)(H,43,49)(H,44,48)(H,45,50)/t19-,20-,22+,25-,27+,35-/m1/s1.

What are the key properties of [(1R,2R)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[2-[(2S,3R)-2-[[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-ethylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

[(1R,2R)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[2-[(2S,3R)-2-[[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-ethylpyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 814.86 g/mol, XLogP of 3.46, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R)-2-[5,5-difluoro-5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pentyl]cyclopropyl] N-[2-[(2S,3R)-2-[[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-ethylpyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 144678772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).