(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-1-cyclopropyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate

C35H44F3N5O10S — CID 25215670

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-1-cyclopropyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-1-cyclopropyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 25215670) has the molecular formula C35H44F3N5O10S and a molecular weight of 783.82 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-1-cyclopropyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-1-cyclopropyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 25215670
• Molecular Formula: C35H44F3N5O10S
• Molecular Weight: 783.82 g/mol
• Exact Mass: 783.28
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-1-cyclopropyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)C1CC1)C(=O)NS(=O)(=O)OC1(C)CC1
• InChI: InChI=1S/C35H44F3N5O10S/c1-6-21-17-34(21,30(46)42-54(48,49)53-33(4)12-13-33)41-27(44)25-16-23(51-28-24-10-9-22(50-5)15-20(24)11-14-39-28)18-43(25)29(45)26(19-7-8-19)40-31(47)52-32(2,3)35(36,37)38/h9-11,14-15,19,21,23,25-26H,6-8,12-13,16-18H2,1-5H3,(H,40,47)(H,41,44)(H,42,46)/t21-,23-,25+,26+,34-/m1/s1
• InChIKey: ONDIZUNWNMOGIH-GZHCSIAQSA-N
• XLogP: 3.65
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.82
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-1-cyclopropyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-1-cyclopropyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 25215670) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-1-cyclopropyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-1-cyclopropyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-1-cyclopropyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)C1CC1)C(=O)NS(=O)(=O)OC1(C)CC1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-1-cyclopropyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is ONDIZUNWNMOGIH-GZHCSIAQSA-N. The full InChI is InChI=1S/C35H44F3N5O10S/c1-6-21-17-34(21,30(46)42-54(48,49)53-33(4)12-13-33)41-27(44)25-16-23(51-28-24-10-9-22(50-5)15-20(24)11-14-39-28)18-43(25)29(45)26(19-7-8-19)40-31(47)52-32(2,3)35(36,37)38/h9-11,14-15,19,21,23,25-26H,6-8,12-13,16-18H2,1-5H3,(H,40,47)(H,41,44)(H,42,46)/t21-,23-,25+,26+,34-/m1/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-1-cyclopropyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-1-cyclopropyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 783.82 g/mol, XLogP of 3.65, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-1-cyclopropyl-2-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 25215670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).