[(1R,2R)-2-methylcyclopropyl] N-[(2S)-1-[(2S,3S,4R)-2-[[(1R,2R)-2-(difluoromethyl)-1-[(1-fluorocyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-ethyl-4-(7-methoxy-3-pentylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C40H55F3N6O9S — CID 162573456

About [(1R,2R)-2-methylcyclopropyl] N-[(2S)-1-[(2S,3S,4R)-2-[[(1R,2R)-2-(difluoromethyl)-1-[(1-fluorocyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-ethyl-4-(7-methoxy-3-pentylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

[(1R,2R)-2-methylcyclopropyl] N-[(2S)-1-[(2S,3S,4R)-2-[[(1R,2R)-2-(difluoromethyl)-1-[(1-fluorocyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-ethyl-4-(7-methoxy-3-pentylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 162573456) has the molecular formula C40H55F3N6O9S and a molecular weight of 852.97 g/mol. Its IUPAC name is [(1R,2R)-2-methylcyclopropyl] N-[(2S)-1-[(2S,3S,4R)-2-[[(1R,2R)-2-(difluoromethyl)-1-[(1-fluorocyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-ethyl-4-(7-methoxy-3-pentylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(1R,2R)-2-methylcyclopropyl] N-[(2S)-1-[(2S,3S,4R)-2-[[(1R,2R)-2-(difluoromethyl)-1-[(1-fluorocyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-ethyl-4-(7-methoxy-3-pentylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 162573456
• Molecular Formula: C40H55F3N6O9S
• Molecular Weight: 852.97 g/mol
• Exact Mass: 852.37
• IUPAC Name: [(1R,2R)-2-methylcyclopropyl] N-[(2S)-1-[(2S,3S,4R)-2-[[(1R,2R)-2-(difluoromethyl)-1-[(1-fluorocyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-ethyl-4-(7-methoxy-3-pentylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCCCc1nc2ccc(OC)cc2nc1O[C@H]1CN(C(=O)[C@@H](NC(=O)O[C@@H]2C[C@H]2C)C(C)(C)C)[C@H](C(=O)N[C@]2(C(=O)NS(=O)(=O)C3(F)CC3)C[C@H]2C(F)F)[C@@H]1CC
• InChI: InChI=1S/C40H55F3N6O9S/c1-8-10-11-12-26-34(45-27-18-22(56-7)13-14-25(27)44-26)57-29-20-49(35(51)31(38(4,5)6)46-37(53)58-28-17-21(28)3)30(23(29)9-2)33(50)47-40(19-24(40)32(41)42)36(52)48-59(54,55)39(43)15-16-39/h13-14,18,21,23-24,28-32H,8-12,15-17,19-20H2,1-7H3,(H,46,53)(H,47,50)(H,48,52)/t21-,23-,24+,28-,29+,30+,31-,40-/m1/s1
• InChIKey: SHOZDVRPDDOLBA-SWWTZLGTSA-N
• XLogP: 4.95
• TPSA: 195.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.97
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-methylcyclopropyl] N-[(2S)-1-[(2S,3S,4R)-2-[[(1R,2R)-2-(difluoromethyl)-1-[(1-fluorocyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-ethyl-4-(7-methoxy-3-pentylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of [(1R,2R)-2-methylcyclopropyl] N-[(2S)-1-[(2S,3S,4R)-2-[[(1R,2R)-2-(difluoromethyl)-1-[(1-fluorocyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-ethyl-4-(7-methoxy-3-pentylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 162573456) is [(1R,2R)-2-methylcyclopropyl] N-[(2S)-1-[(2S,3S,4R)-2-[[(1R,2R)-2-(difluoromethyl)-1-[(1-fluorocyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-ethyl-4-(7-methoxy-3-pentylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for [(1R,2R)-2-methylcyclopropyl] N-[(2S)-1-[(2S,3S,4R)-2-[[(1R,2R)-2-(difluoromethyl)-1-[(1-fluorocyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-ethyl-4-(7-methoxy-3-pentylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for [(1R,2R)-2-methylcyclopropyl] N-[(2S)-1-[(2S,3S,4R)-2-[[(1R,2R)-2-(difluoromethyl)-1-[(1-fluorocyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-ethyl-4-(7-methoxy-3-pentylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCCCCc1nc2ccc(OC)cc2nc1O[C@H]1CN(C(=O)[C@@H](NC(=O)O[C@@H]2C[C@H]2C)C(C)(C)C)[C@H](C(=O)N[C@]2(C(=O)NS(=O)(=O)C3(F)CC3)C[C@H]2C(F)F)[C@@H]1CC.

What is the InChIKey of [(1R,2R)-2-methylcyclopropyl] N-[(2S)-1-[(2S,3S,4R)-2-[[(1R,2R)-2-(difluoromethyl)-1-[(1-fluorocyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-ethyl-4-(7-methoxy-3-pentylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is SHOZDVRPDDOLBA-SWWTZLGTSA-N. The full InChI is InChI=1S/C40H55F3N6O9S/c1-8-10-11-12-26-34(45-27-18-22(56-7)13-14-25(27)44-26)57-29-20-49(35(51)31(38(4,5)6)46-37(53)58-28-17-21(28)3)30(23(29)9-2)33(50)47-40(19-24(40)32(41)42)36(52)48-59(54,55)39(43)15-16-39/h13-14,18,21,23-24,28-32H,8-12,15-17,19-20H2,1-7H3,(H,46,53)(H,47,50)(H,48,52)/t21-,23-,24+,28-,29+,30+,31-,40-/m1/s1.

What are the key properties of [(1R,2R)-2-methylcyclopropyl] N-[(2S)-1-[(2S,3S,4R)-2-[[(1R,2R)-2-(difluoromethyl)-1-[(1-fluorocyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-ethyl-4-(7-methoxy-3-pentylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

[(1R,2R)-2-methylcyclopropyl] N-[(2S)-1-[(2S,3S,4R)-2-[[(1R,2R)-2-(difluoromethyl)-1-[(1-fluorocyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-ethyl-4-(7-methoxy-3-pentylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 852.97 g/mol, XLogP of 4.95, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R)-2-methylcyclopropyl] N-[(2S)-1-[(2S,3S,4R)-2-[[(1R,2R)-2-(difluoromethyl)-1-[(1-fluorocyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-ethyl-4-(7-methoxy-3-pentylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 162573456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).