tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-(2,2-difluoroethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C36H49F2N5O10S — CID 25215437

About tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-(2,2-difluoroethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-(2,2-difluoroethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 25215437) has the molecular formula C36H49F2N5O10S and a molecular weight of 781.88 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-(2,2-difluoroethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-(2,2-difluoroethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 25215437
• Molecular Formula: C36H49F2N5O10S
• Molecular Weight: 781.88 g/mol
• Exact Mass: 781.32
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-(2,2-difluoroethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-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)OC5(C)CC5)C[C@H]4CC(F)F)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3)nccc2c1
• InChI: InChI=1S/C36H49F2N5O10S/c1-33(2,3)27(40-32(47)52-34(4,5)6)30(45)43-19-23(51-29-24-10-9-22(50-8)15-20(24)11-14-39-29)17-25(43)28(44)41-36(18-21(36)16-26(37)38)31(46)42-54(48,49)53-35(7)12-13-35/h9-11,14-15,21,23,25-27H,12-13,16-19H2,1-8H3,(H,40,47)(H,41,44)(H,42,46)/t21-,23-,25+,27-,36-/m1/s1
• InChIKey: GXXCBGSEWUNSGB-OSJHQTIISA-N
• XLogP: 3.99
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.88
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-(2,2-difluoroethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-(2,2-difluoroethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 25215437) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-(2,2-difluoroethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-(2,2-difluoroethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-(2,2-difluoroethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-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)OC5(C)CC5)C[C@H]4CC(F)F)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3)nccc2c1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-(2,2-difluoroethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is GXXCBGSEWUNSGB-OSJHQTIISA-N. The full InChI is InChI=1S/C36H49F2N5O10S/c1-33(2,3)27(40-32(47)52-34(4,5)6)30(45)43-19-23(51-29-24-10-9-22(50-8)15-20(24)11-14-39-29)17-25(43)28(44)41-36(18-21(36)16-26(37)38)31(46)42-54(48,49)53-35(7)12-13-35/h9-11,14-15,21,23,25-27H,12-13,16-19H2,1-8H3,(H,40,47)(H,41,44)(H,42,46)/t21-,23-,25+,27-,36-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-(2,2-difluoroethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-(2,2-difluoroethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 781.88 g/mol, XLogP of 3.99, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-(2,2-difluoroethyl)-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 25215437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).