(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C36H46F3N5O11S — CID 25214438

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 25214438) has the molecular formula C36H46F3N5O11S and a molecular weight of 813.85 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 25214438
• Molecular Formula: C36H46F3N5O11S
• Molecular Weight: 813.85 g/mol
• Exact Mass: 813.29
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-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)C1CCOCC1)C(=O)NS(=O)(=O)OC1CC1
• InChI: InChI=1S/C36H46F3N5O11S/c1-5-22-18-35(22,32(47)43-56(49,50)55-23-6-7-23)42-29(45)27-17-25(53-30-26-9-8-24(51-4)16-21(26)10-13-40-30)19-44(27)31(46)28(20-11-14-52-15-12-20)41-33(48)54-34(2,3)36(37,38)39/h8-10,13,16,20,22-23,25,27-28H,5-7,11-12,14-15,17-19H2,1-4H3,(H,41,48)(H,42,45)(H,43,47)/t22-,25-,27+,28+,35-/m1/s1
• InChIKey: DUZLQWPDKMFSJJ-MBCAQODMSA-N
• XLogP: 3.28
• TPSA: 200.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.85
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 25214438) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

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

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-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)C1CCOCC1)C(=O)NS(=O)(=O)OC1CC1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is DUZLQWPDKMFSJJ-MBCAQODMSA-N. The full InChI is InChI=1S/C36H46F3N5O11S/c1-5-22-18-35(22,32(47)43-56(49,50)55-23-6-7-23)42-29(45)27-17-25(53-30-26-9-8-24(51-4)16-21(26)10-13-40-30)19-44(27)31(46)28(20-11-14-52-15-12-20)41-33(48)54-34(2,3)36(37,38)39/h8-10,13,16,20,22-23,25,27-28H,5-7,11-12,14-15,17-19H2,1-4H3,(H,41,48)(H,42,45)(H,43,47)/t22-,25-,27+,28+,35-/m1/s1.

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

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 813.85 g/mol, XLogP of 3.28, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(2S,4R)-2-[[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 25214438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).