[(2R)-1,1,1-trifluoropropan-2-yl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(3,6-dimethoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C₃₆H₄₆F₃N₅O₁₀S — CID 134138815

About [(2R)-1,1,1-trifluoropropan-2-yl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(3,6-dimethoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

[(2R)-1,1,1-trifluoropropan-2-yl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(3,6-dimethoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 134138815) has the molecular formula C₃₆H₄₆F₃N₅O₁₀S and a molecular weight of 797.85 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoropropan-2-yl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(3,6-dimethoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(2R)-1,1,1-trifluoropropan-2-yl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(3,6-dimethoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 134138815
• Molecular Formula: C₃₆H₄₆F₃N₅O₁₀S
• Molecular Weight: 797.85 g/mol
• Exact Mass: 797.29
• IUPAC Name: [(2R)-1,1,1-trifluoropropan-2-yl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(3,6-dimethoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COc1ccc2c(O[C@@H]3C[C@@H](C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4C4CC4)N(C(=O)[C@@H](NC(=O)O[C@H](C)C(F)(F)F)C(C)(C)C)C3)nc(OC)cc2c1
• InChI: InChI=1S/C36H46F3N5O10S/c1-18(36(37,38)39)53-33(48)41-28(34(2,3)4)31(46)44-17-22(54-30-24-12-9-21(51-5)13-20(24)14-27(40-30)52-6)15-26(44)29(45)42-35(16-25(35)19-7-8-19)32(47)43-55(49,50)23-10-11-23/h9,12-14,18-19,22-23,25-26,28H,7-8,10-11,15-17H2,1-6H3,(H,41,48)(H,42,45)(H,43,47)/t18-,22-,25+,26+,28-,35-/m1/s1
• InChIKey: CJONQKUAVRQRDC-ZASOBDBISA-N
• XLogP: 3.59
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.85
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoropropan-2-yl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(3,6-dimethoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of [(2R)-1,1,1-trifluoropropan-2-yl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(3,6-dimethoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 134138815) is [(2R)-1,1,1-trifluoropropan-2-yl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(3,6-dimethoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for [(2R)-1,1,1-trifluoropropan-2-yl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(3,6-dimethoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for [(2R)-1,1,1-trifluoropropan-2-yl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(3,6-dimethoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COc1ccc2c(O[C@@H]3C[C@@H](C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4C4CC4)N(C(=O)[C@@H](NC(=O)O[C@H](C)C(F)(F)F)C(C)(C)C)C3)nc(OC)cc2c1.

What is the InChIKey of [(2R)-1,1,1-trifluoropropan-2-yl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(3,6-dimethoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is CJONQKUAVRQRDC-ZASOBDBISA-N. The full InChI is InChI=1S/C36H46F3N5O10S/c1-18(36(37,38)39)53-33(48)41-28(34(2,3)4)31(46)44-17-22(54-30-24-12-9-21(51-5)13-20(24)14-27(40-30)52-6)15-26(44)29(45)42-35(16-25(35)19-7-8-19)32(47)43-55(49,50)23-10-11-23/h9,12-14,18-19,22-23,25-26,28H,7-8,10-11,15-17H2,1-6H3,(H,41,48)(H,42,45)(H,43,47)/t18-,22-,25+,26+,28-,35-/m1/s1.

What are the key properties of [(2R)-1,1,1-trifluoropropan-2-yl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(3,6-dimethoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

[(2R)-1,1,1-trifluoropropan-2-yl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(3,6-dimethoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 797.85 g/mol, XLogP of 3.59, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1,1,1-trifluoropropan-2-yl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(3,6-dimethoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 134138815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134138815 — identifiers, structure, computed properties (public domain)

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